Np mrd loader

Showing NP-Card for 21-hydroxyoligomycin A (NP0006844)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 03:45:56 UTC
Updated at2021-07-15 16:55:57 UTC
NP-MRD IDNP0006844
Secondary Accession NumbersNone
Natural Product Identification
Common Name21-hydroxyoligomycin A
Provided ByNPAtlasNPAtlas Logo
Description 21-hydroxyoligomycin A is found in Streptomyces. 21-hydroxyoligomycin A was first documented in 2007 (PMID: 17249728). Based on a literature review very few articles have been published on (1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]Nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006844 (21-hydroxyoligomycin A)


  Mrv1652307012119073D          

131133  0  0  0  0            999 V2000
   -2.4393   -5.7496    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -5.1433    1.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6035   -4.0317    0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1588   -4.5404   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -5.6054   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -5.9031    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.9333    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -3.7406   -0.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2587   -3.5447    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9146   -4.9233    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -2.7957   -1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9950   -3.3142   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -1.2972   -0.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5404   -0.6673   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.8618   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.0905    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -1.9793    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    0.1558    1.1507 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1392    0.3859    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    1.3458    0.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2745    2.2725    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    2.0509    1.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9079    2.6367    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    3.0622    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.0984   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    4.0750    0.9792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2760    5.3865    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    4.0962    0.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7297    3.8506   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    5.3204    0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9383    6.4771   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    5.2219    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    5.1560   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.1982   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.6136   -2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.8614   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.9227   -0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1221    1.5372   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1193    2.6842   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.3122   -1.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5849   -0.2528   -2.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4601   -1.3984   -1.7676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3449   -0.8735   -0.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2325    0.1721   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.3831    0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0224   -0.1964    1.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1448    0.7786    1.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6005    0.7953    3.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7016    2.1005    1.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.7233   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.6897   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.4698   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9551   -1.7307   -0.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5668   -2.9082    0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7005   -3.4062   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.6515   -0.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6178    0.2346   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -5.2359    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -6.8330    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -5.7174   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -4.7879    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -5.9678    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -3.6420    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -4.0647   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -6.2778   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -6.9447    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -5.0061    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -2.8272    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -3.8709   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -3.0325    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -4.8596    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -5.2363   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -5.6994    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -2.8902   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -3.7292   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811   -1.4402   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034   -0.0432   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484   -0.1017   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.7108    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -0.0585    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237    1.4423    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -0.2537    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    0.0977    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    1.1356   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    3.2012    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.3110    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.4235    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    2.9621    3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    1.8255    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    3.8611    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    5.3069    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    5.4945   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    6.2752    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.2153    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    4.4654   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    5.6909    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    6.3028   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    6.5488   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    7.4422   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    5.2103    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    5.8359   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    2.2973    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    1.4231   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.3800   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    2.9266   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    3.5596   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5459   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.6556   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -2.2054   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.6862   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801   -1.6925   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786    0.1888   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230   -0.0398   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    1.2068   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.1915    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -1.1782    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.1252    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    0.5295    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025   -0.1010    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7457    0.8156    4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2180    1.6923    3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    2.1939    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.2750    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -1.6064    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -2.0082   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.5302    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -3.4490   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.8193   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.3368   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.4032   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.0900   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 40 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 54  3  1  0  0  0  0
 56 37  1  0  0  0  0
 50 40  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
  3 63  1  1  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  6 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8 68  1  0  0  0  0
  8 69  1  0  0  0  0
  9 70  1  1  0  0  0
 10 71  1  0  0  0  0
 10 72  1  0  0  0  0
 10 73  1  0  0  0  0
 11 74  1  6  0  0  0
 12 75  1  0  0  0  0
 14 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 15 79  1  0  0  0  0
 18 80  1  1  0  0  0
 19 81  1  0  0  0  0
 19 82  1  0  0  0  0
 19 83  1  0  0  0  0
 20 84  1  6  0  0  0
 21 85  1  0  0  0  0
 22 86  1  1  0  0  0
 23 87  1  0  0  0  0
 23 88  1  0  0  0  0
 23 89  1  0  0  0  0
 26 90  1  1  0  0  0
 27 91  1  0  0  0  0
 27 92  1  0  0  0  0
 27 93  1  0  0  0  0
 28 94  1  1  0  0  0
 29 95  1  0  0  0  0
 30 96  1  1  0  0  0
 31 97  1  0  0  0  0
 31 98  1  0  0  0  0
 31 99  1  0  0  0  0
 32100  1  0  0  0  0
 33101  1  0  0  0  0
 37102  1  1  0  0  0
 38103  1  6  0  0  0
 39104  1  0  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 41107  1  0  0  0  0
 41108  1  0  0  0  0
 42109  1  0  0  0  0
 42110  1  0  0  0  0
 43111  1  1  0  0  0
 44112  1  0  0  0  0
 44113  1  0  0  0  0
 44114  1  0  0  0  0
 45115  1  1  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  6  0  0  0
 48119  1  0  0  0  0
 48120  1  0  0  0  0
 48121  1  0  0  0  0
 49122  1  0  0  0  0
 52123  1  1  0  0  0
 53124  1  0  0  0  0
 53125  1  0  0  0  0
 54126  1  1  0  0  0
 55127  1  0  0  0  0
 56128  1  1  0  0  0
 57129  1  0  0  0  0
 57130  1  0  0  0  0
 57131  1  0  0  0  0
M  END
Download

3D MOL for NP0006844 (21-hydroxyoligomycin A)

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
   -2.4393   -5.7496    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -5.1433    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -4.0317    0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1588   -4.5404   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -5.6054   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -5.9031    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.9333    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -3.7406   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -3.5447    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9146   -4.9233    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -2.7957   -1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9950   -3.3142   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -1.2972   -0.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5404   -0.6673   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.8618   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.0905    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -1.9793    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    0.1558    1.1507 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1392    0.3859    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    1.3458    0.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2745    2.2725    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    2.0509    1.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9079    2.6367    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    3.0622    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.0984   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    4.0750    0.9792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2760    5.3865    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    4.0962    0.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7297    3.8506   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    5.3204    0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9383    6.4771   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    5.2219    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    5.1560   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.1982   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.6136   -2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.8614   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.9227   -0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1221    1.5372   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1193    2.6842   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.3122   -1.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5849   -0.2528   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -1.3984   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449   -0.8735   -0.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2325    0.1721   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.3831    0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0224   -0.1964    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    0.7786    1.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6005    0.7953    3.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7016    2.1005    1.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.7233   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.6897   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.4698   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9551   -1.7307   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -2.9082    0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7005   -3.4062   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.6515   -0.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6178    0.2346   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -5.2359    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -6.8330    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -5.7174   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -4.7879    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -5.9678    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -3.6420    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -4.0647   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -6.2778   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -6.9447    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -5.0061    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -2.8272    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -3.8709   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -3.0325    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -4.8596    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -5.2363   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -5.6994    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -2.8902   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -3.7292   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811   -1.4402   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034   -0.0432   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484   -0.1017   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.7108    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -0.0585    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237    1.4423    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -0.2537    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    0.0977    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    1.1356   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    3.2012    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.3110    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.4235    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    2.9621    3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    1.8255    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    3.8611    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    5.3069    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    5.4945   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    6.2752    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.2153    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    4.4654   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    5.6909    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    6.3028   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    6.5488   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    7.4422   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    5.2103    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    5.8359   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    2.2973    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    1.4231   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.3800   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    2.9266   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    3.5596   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5459   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.6556   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -2.2054   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.6862   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801   -1.6925   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786    0.1888   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230   -0.0398   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    1.2068   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.1915    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -1.1782    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.1252    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    0.5295    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025   -0.1010    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7457    0.8156    4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2180    1.6923    3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    2.1939    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.2750    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -1.6064    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -2.0082   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.5302    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -3.4490   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.8193   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.3368   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.4032   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.0900   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  1
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 45 50  1  0
 40 51  1  1
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 52 56  1  0
 56 57  1  0
 54  3  1  0
 56 37  1  0
 50 40  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  1
  4 64  1  0
  5 65  1  0
  6 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  1
 10 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  6
 12 75  1  0
 14 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 18 80  1  1
 19 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 22 86  1  1
 23 87  1  0
 23 88  1  0
 23 89  1  0
 26 90  1  1
 27 91  1  0
 27 92  1  0
 27 93  1  0
 28 94  1  1
 29 95  1  0
 30 96  1  1
 31 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 33101  1  0
 37102  1  1
 38103  1  6
 39104  1  0
 39105  1  0
 39106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  1
 44112  1  0
 44113  1  0
 44114  1  0
 45115  1  1
 46116  1  0
 46117  1  0
 47118  1  6
 48119  1  0
 48120  1  0
 48121  1  0
 49122  1  0
 52123  1  1
 53124  1  0
 53125  1  0
 54126  1  1
 55127  1  0
 56128  1  1
 57129  1  0
 57130  1  0
 57131  1  0
M  END
Download

3D SDF for NP0006844 (21-hydroxyoligomycin A)


  Mrv1652307012119073D          

131133  0  0  0  0            999 V2000
   -2.4393   -5.7496    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -5.1433    1.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6035   -4.0317    0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1588   -4.5404   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -5.6054   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -5.9031    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.9333    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -3.7406   -0.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2587   -3.5447    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9146   -4.9233    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -2.7957   -1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9950   -3.3142   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -1.2972   -0.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5404   -0.6673   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.8618   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.0905    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -1.9793    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    0.1558    1.1507 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1392    0.3859    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    1.3458    0.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2745    2.2725    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    2.0509    1.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9079    2.6367    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    3.0622    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.0984   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    4.0750    0.9792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2760    5.3865    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    4.0962    0.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7297    3.8506   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    5.3204    0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9383    6.4771   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    5.2219    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    5.1560   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.1982   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.6136   -2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.8614   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.9227   -0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1221    1.5372   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1193    2.6842   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.3122   -1.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5849   -0.2528   -2.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4601   -1.3984   -1.7676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3449   -0.8735   -0.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2325    0.1721   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.3831    0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0224   -0.1964    1.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1448    0.7786    1.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6005    0.7953    3.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7016    2.1005    1.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.7233   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.6897   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.4698   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9551   -1.7307   -0.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5668   -2.9082    0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7005   -3.4062   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.6515   -0.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6178    0.2346   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -5.2359    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -6.8330    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -5.7174   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -4.7879    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -5.9678    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -3.6420    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -4.0647   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -6.2778   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -6.9447    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -5.0061    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -2.8272    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -3.8709   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -3.0325    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -4.8596    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -5.2363   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -5.6994    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -2.8902   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -3.7292   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811   -1.4402   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034   -0.0432   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484   -0.1017   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.7108    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -0.0585    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237    1.4423    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -0.2537    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    0.0977    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    1.1356   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    3.2012    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.3110    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.4235    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    2.9621    3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    1.8255    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    3.8611    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    5.3069    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    5.4945   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    6.2752    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.2153    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    4.4654   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    5.6909    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    6.3028   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    6.5488   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    7.4422   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    5.2103    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    5.8359   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    2.2973    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    1.4231   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.3800   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    2.9266   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    3.5596   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5459   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.6556   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -2.2054   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.6862   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801   -1.6925   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786    0.1888   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230   -0.0398   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    1.2068   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.1915    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -1.1782    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.1252    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    0.5295    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025   -0.1010    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7457    0.8156    4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2180    1.6923    3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    2.1939    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.2750    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -1.6064    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -2.0082   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.5302    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -3.4490   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.8193   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.3368   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.4032   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.0900   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 40 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 54  3  1  0  0  0  0
 56 37  1  0  0  0  0
 50 40  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  2 62  1  0  0  0  0
  3 63  1  1  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  6 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8 68  1  0  0  0  0
  8 69  1  0  0  0  0
  9 70  1  1  0  0  0
 10 71  1  0  0  0  0
 10 72  1  0  0  0  0
 10 73  1  0  0  0  0
 11 74  1  6  0  0  0
 12 75  1  0  0  0  0
 14 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 15 79  1  0  0  0  0
 18 80  1  1  0  0  0
 19 81  1  0  0  0  0
 19 82  1  0  0  0  0
 19 83  1  0  0  0  0
 20 84  1  6  0  0  0
 21 85  1  0  0  0  0
 22 86  1  1  0  0  0
 23 87  1  0  0  0  0
 23 88  1  0  0  0  0
 23 89  1  0  0  0  0
 26 90  1  1  0  0  0
 27 91  1  0  0  0  0
 27 92  1  0  0  0  0
 27 93  1  0  0  0  0
 28 94  1  1  0  0  0
 29 95  1  0  0  0  0
 30 96  1  1  0  0  0
 31 97  1  0  0  0  0
 31 98  1  0  0  0  0
 31 99  1  0  0  0  0
 32100  1  0  0  0  0
 33101  1  0  0  0  0
 37102  1  1  0  0  0
 38103  1  6  0  0  0
 39104  1  0  0  0  0
 39105  1  0  0  0  0
 39106  1  0  0  0  0
 41107  1  0  0  0  0
 41108  1  0  0  0  0
 42109  1  0  0  0  0
 42110  1  0  0  0  0
 43111  1  1  0  0  0
 44112  1  0  0  0  0
 44113  1  0  0  0  0
 44114  1  0  0  0  0
 45115  1  1  0  0  0
 46116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  6  0  0  0
 48119  1  0  0  0  0
 48120  1  0  0  0  0
 48121  1  0  0  0  0
 49122  1  0  0  0  0
 52123  1  1  0  0  0
 53124  1  0  0  0  0
 53125  1  0  0  0  0
 54126  1  1  0  0  0
 55127  1  0  0  0  0
 56128  1  1  0  0  0
 57129  1  0  0  0  0
 57130  1  0  0  0  0
 57131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](O[H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])([C@]3([H])C([H])([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13-,17-15-,19-18-/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1

> <INCHI_KEY>
SCVGLVGTMYJVOI-OBYFJLROSA-N

> <FORMULA>
C45H74O12

> <MOLECULAR_WEIGHT>
807.075

> <EXACT_MASS>
806.518027823

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
89.80348995941384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
6.066067951666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.675097344644456

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.263357140782631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5454300947629624

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
220.77670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006844 (21-hydroxyoligomycin A)

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
   -2.4393   -5.7496    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -5.1433    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035   -4.0317    0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1588   -4.5404   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -5.6054   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -5.9031    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.9333    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -3.7406   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -3.5447    0.0423 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9146   -4.9233    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -2.7957   -1.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9950   -3.3142   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -1.2972   -0.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5404   -0.6673   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -0.8618   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.0905    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841   -1.9793    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    0.1558    1.1507 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1392    0.3859    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    1.3458    0.4200 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2745    2.2725    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    2.0509    1.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9079    2.6367    2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    3.0622    0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.0984   -0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    4.0750    0.9792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2760    5.3865    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    4.0962    0.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7297    3.8506   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    5.3204    0.2838 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9383    6.4771   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    5.2219    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    5.1560   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.1982   -1.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    4.6136   -2.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    2.8614   -1.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    1.9227   -0.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1221    1.5372   -1.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1193    2.6842   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    0.3122   -1.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5849   -0.2528   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601   -1.3984   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449   -0.8735   -0.6283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2325    0.1721   -1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174   -0.3831    0.4348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0224   -0.1964    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    0.7786    1.8663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6005    0.7953    3.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7016    2.1005    1.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.7233   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.6897   -0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.4698   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9551   -1.7307   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -2.9082    0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7005   -3.4062   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.6515   -0.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6178    0.2346   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -5.2359    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -6.8330    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -5.7174   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -4.7879    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -5.9678    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -3.6420    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -4.0647   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -6.2778   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -6.9447    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -5.0061    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -2.8272    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -3.8709   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -3.0325    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -4.8596    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -5.2363   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536   -5.6994    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   -2.8902   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -3.7292   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811   -1.4402   -2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034   -0.0432   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484   -0.1017   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -0.7108    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -0.0585    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237    1.4423    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -0.2537    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    0.0977    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010    1.1356   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117    3.2012    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.3110    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    3.4235    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    2.9621    3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    1.8255    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    3.8611    2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    5.3069    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    5.4945   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    6.2752    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    3.2153    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    4.4654   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    5.6909    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    6.3028   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    6.5488   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    7.4422   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346    5.2103    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    5.8359   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    2.2973    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    1.4231   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1089    2.3800   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    2.9266   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019    3.5596   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5459   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.6556   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -2.2054   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -1.6862   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801   -1.6925   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786    0.1888   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230   -0.0398   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    1.2068   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.1915    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3934   -1.1782    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.1252    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    0.5295    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025   -0.1010    3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7457    0.8156    4.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2180    1.6923    3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    2.1939    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.2750    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -1.6064    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -2.0082   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -2.5302    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -3.4490   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010    0.8193   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.3368   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.4032   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.0900   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  1
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 45 50  1  0
 40 51  1  1
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 52 56  1  0
 56 57  1  0
 54  3  1  0
 56 37  1  0
 50 40  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  1
  4 64  1  0
  5 65  1  0
  6 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  1
 10 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  6
 12 75  1  0
 14 76  1  0
 14 77  1  0
 14 78  1  0
 15 79  1  0
 18 80  1  1
 19 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 22 86  1  1
 23 87  1  0
 23 88  1  0
 23 89  1  0
 26 90  1  1
 27 91  1  0
 27 92  1  0
 27 93  1  0
 28 94  1  1
 29 95  1  0
 30 96  1  1
 31 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 33101  1  0
 37102  1  1
 38103  1  6
 39104  1  0
 39105  1  0
 39106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  1
 44112  1  0
 44113  1  0
 44114  1  0
 45115  1  1
 46116  1  0
 46117  1  0
 47118  1  6
 48119  1  0
 48120  1  0
 48121  1  0
 49122  1  0
 52123  1  1
 53124  1  0
 53125  1  0
 54126  1  1
 55127  1  0
 56128  1  1
 57129  1  0
 57130  1  0
 57131  1  0
M  END
Download

PDB for NP0006844 (21-hydroxyoligomycin A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.439  -5.750   0.802  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.234  -5.143   1.461  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.604  -4.032   0.651  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.159  -4.540  -0.687  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.616  -5.605  -0.792  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.628  -5.903   0.207  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.370  -4.933   0.708  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.764  -3.741  -0.100  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.259  -3.545   0.042  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.915  -4.923   0.029  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.813  -2.796  -1.144  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.995  -3.314  -1.622  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.925  -1.297  -0.868  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.540  -0.667  -2.090  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.593  -0.862  -0.674  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.748  -1.091   0.357  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.484  -1.979   0.754  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.736   0.156   1.151  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.139   0.386   1.671  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.234   1.346   0.420  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.274   2.272   0.179  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.186   2.051   1.255  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.908   2.637   2.450  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.499   3.062   0.444  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.712   3.098  -0.755  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.538   4.075   0.979  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.276   5.386   0.922  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.270   4.096   0.106  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.730   3.851  -1.173  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.480   5.320   0.284  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.938   6.477  -0.601  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.986   5.222   0.372  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.757   5.156  -0.700  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.444   4.198  -1.730  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.450   4.614  -2.955  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.134   2.861  -1.578  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.853   1.923  -0.808  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.122   1.537  -1.512  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.119   2.684  -1.423  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.787   0.312  -1.007  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.585  -0.253  -2.198  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.460  -1.398  -1.768  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.345  -0.874  -0.628  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.232   0.172  -1.233  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.417  -0.383   0.435  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.022  -0.196   1.779  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.145   0.779   1.866  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.601   0.795   3.333  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.702   2.100   1.636  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.697   0.723  -0.003  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.015  -0.690  -0.565  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.780  -0.470  -0.099  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.955  -1.731  -0.266  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.567  -2.908   0.439  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.700  -3.406  -0.158  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.013   0.652  -0.748  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.618   0.235  -2.146  0.00  0.00           C+0
HETATM   58  H   UNK     0      -3.348  -5.236   1.177  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.569  -6.833   1.089  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.392  -5.717  -0.299  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.453  -4.788   2.480  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.476  -5.968   1.569  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.233  -3.642   1.262  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.451  -4.065  -1.626  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.479  -6.278  -1.655  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.773  -6.945   0.540  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.703  -5.006   1.730  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.254  -2.827   0.237  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.547  -3.871  -1.165  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.417  -3.033   1.001  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.848  -4.860   0.616  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.151  -5.236  -1.018  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.254  -5.699   0.434  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.057  -2.890  -1.954  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.571  -3.729  -0.935  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.881  -1.440  -2.840  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.803  -0.043  -2.666  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.448  -0.102  -1.817  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.434  -0.711   0.310  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.106  -0.059   2.062  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.424   1.442   1.479  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.878  -0.254   1.105  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.256   0.098   2.735  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.801   1.136  -0.576  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.912   3.201   0.112  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.451   1.311   1.602  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.627   3.424   2.159  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.192   2.962   3.241  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.519   1.825   2.919  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.292   3.861   2.027  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.070   5.307   1.723  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.873   5.495  -0.025  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.704   6.275   1.158  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.686   3.215   0.432  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.438   4.465  -1.856  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.774   5.691   1.318  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.884   6.303  -1.095  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.160   6.549  -1.417  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.920   7.442  -0.089  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.535   5.210   1.342  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.641   5.836  -0.799  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.032   2.297   0.204  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.890   1.423  -2.598  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.109   2.380  -1.843  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.330   2.927  -0.347  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.802   3.560  -2.009  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.121   0.546  -2.725  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.819  -0.656  -2.891  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.820  -2.205  -1.405  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.071  -1.686  -2.638  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.980  -1.692  -0.233  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.179   0.189  -2.363  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.323  -0.040  -1.037  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.985   1.207  -0.935  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.635  -1.192   0.558  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.393  -1.178   2.137  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.228   0.125   2.474  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.032   0.530   1.274  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.203  -0.101   3.562  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.746   0.816   4.022  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.218   1.692   3.535  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.864   2.194   2.162  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.841  -0.275   1.012  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.085  -1.606   0.070  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.924  -2.008  -1.360  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.887  -2.530   1.455  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.643  -3.449  -1.151  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.101   0.819  -0.129  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.428  -0.337  -2.639  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.309  -0.403  -2.100  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.373   1.090  -2.793  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   54   63                                             
CONECT    4    3    5   64                                                  
CONECT    5    4    6   65                                                  
CONECT    6    5    7   66                                                  
CONECT    7    6    8   67                                                  
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   11   70                                             
CONECT   10    9   71   72   73                                             
CONECT   11    9   12   13   74                                             
CONECT   12   11   75                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13   76   77   78                                             
CONECT   15   13   79                                                       
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   80                                             
CONECT   19   18   81   82   83                                             
CONECT   20   18   21   22   84                                             
CONECT   21   20   85                                                       
CONECT   22   20   23   24   86                                             
CONECT   23   22   87   88   89                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   90                                             
CONECT   27   26   91   92   93                                             
CONECT   28   26   29   30   94                                             
CONECT   29   28   95                                                       
CONECT   30   28   31   32   96                                             
CONECT   31   30   97   98   99                                             
CONECT   32   30   33  100                                                  
CONECT   33   32   34  101                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   56  102                                             
CONECT   38   37   39   40  103                                             
CONECT   39   38  104  105  106                                             
CONECT   40   38   41   51   50                                             
CONECT   41   40   42  107  108                                             
CONECT   42   41   43  109  110                                             
CONECT   43   42   44   45  111                                             
CONECT   44   43  112  113  114                                             
CONECT   45   43   46   50  115                                             
CONECT   46   45   47  116  117                                             
CONECT   47   46   48   49  118                                             
CONECT   48   47  119  120  121                                             
CONECT   49   47  122                                                       
CONECT   50   45   40                                                       
CONECT   51   40   52                                                       
CONECT   52   51   53   56  123                                             
CONECT   53   52   54  124  125                                             
CONECT   54   53   55    3  126                                             
CONECT   55   54  127                                                       
CONECT   56   52   57   37  128                                             
CONECT   57   56  129  130  131                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  266    0
END
Download

3D PDB for NP0006844 (21-hydroxyoligomycin A)

Download
SMILES for NP0006844 (21-hydroxyoligomycin A)
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](O[H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])([C@]3([H])C([H])([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]
Download
INCHI for NP0006844 (21-hydroxyoligomycin A)
InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13-,17-15-,19-18-/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
21-Hydroxyl-oligomycin aMeSH
Chemical FormulaC45H74O12
Average Mass807.0750 Da
Monoisotopic Mass806.51803 Da
IUPAC Name(1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione
Traditional Name(1R,4Z,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione
CAS Registry NumberNot Available
SMILES
CC[C@H]1\C=C/C=C\C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)\C=C/C(=O)O[C@@H]2[C@H](C)[C@H](C[C@H]1O)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C
InChI Identifier
InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13-,17-15-,19-18-/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1
InChI KeySCVGLVGTMYJVOI-OBYFJLROSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Species Where Detected
Species NameSourceReference
Streptomyces cyaneogriseus ssp.noncyanogenus LL-F28249KNApSAcK Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.95ALOGPS
logP6.07ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.26ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area200.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity220.78 m³·mol⁻¹ChemAxon
Polarizability89.8 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA001658  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID84451390  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound137699621  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wagenaar MM, Williamson RT, Ho DM, Carter GT: Structure and absolute stereochemistry of 21-hydroxyoligomycin A. J Nat Prod. 2007 Mar;70(3):367-71. doi: 10.1021/np060519u. Epub 2007 Jan 24. [PubMed:17249728  ]