Np mrd loader

Showing NP-Card for Halymecin A (NP0023337)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-06 08:25:59 UTC
Updated at2021-07-15 17:41:29 UTC
NP-MRD IDNP0023337
Secondary Accession NumbersNone
Natural Product Identification
Common NameHalymecin A
Provided ByNPAtlasNPAtlas Logo
Description Halymecin A is found in Fusarium and Fusarium sp. FE-71-1. Halymecin A was first documented in 1996 (PMID: 8968393). Based on a literature review very few articles have been published on (3R,5R)-5-{[(3R,5R)-3-(acetyloxy)-5-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}decanoyl]oxy}-3-hydroxydecanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023337 (Halymecin A)


  Mrv1652307042108173D          

132131  0  0  0  0            999 V2000
   14.0762    2.8672   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725    3.5980   -1.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0384    2.6954   -0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7765    1.3542   -1.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0717    0.3703   -0.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7288    0.7451    0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6655    1.8916    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    0.6988   -0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4587   -0.7115   -1.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1621   -1.6027   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113   -0.7422   -2.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0365   -0.3202   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515    0.6967   -2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -0.9530   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -0.4888   -0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4598    0.0549    1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9258   -0.6061    2.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1253   -1.4266    2.3694 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1229   -2.7660    1.7072 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4454   -3.5009    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.5109   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7661   -1.3173   -0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -2.4918   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -1.1955    1.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103   -1.0152    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -0.4783    2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -1.4181    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -1.2194    0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1283   -2.4438    0.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1937   -3.3814   -0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0147   -4.0670   -0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2693   -5.0193    0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6144   -4.6049    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.2521   -0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2287    0.1025   -0.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4183    1.0818   -1.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8358    1.5306   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    2.4715   -2.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    0.9773   -0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    1.5310   -0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4789    1.9983    0.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7385    2.6550    0.9138 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0901    3.8995    0.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4378    4.3709    0.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2445    4.6406    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    0.4245   -1.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4778    0.8418   -1.5922 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5018    1.7577   -2.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2694   -0.3841   -2.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6505    0.0543   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9340    1.2782   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5904   -0.8736   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.8272    1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.6021    2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    1.4630    3.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143   -0.3421    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8133    3.6920   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3859    2.2547   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8404    2.2791   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    4.5624   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    3.7187   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.5406    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1366    3.2307   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111    1.5190   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    0.9339   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177    0.2174    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0506   -0.6093   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   -0.0893    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.1471    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8796   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.4585   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -0.9986   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -2.4667   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371   -0.1712   -3.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -1.8123   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.3954   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    0.8321    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    0.8605    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.2554    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1602    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.8929    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.6524    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -2.7663    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -3.3979    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -2.7792    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -4.2013    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857   -4.0647    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.5476   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.6595   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.5005   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -2.7633   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -2.1889    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.4651    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.6805    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.8837    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.0456    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -4.2228    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.9264   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -4.6679   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.3436   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -5.4358   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -5.9924    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -3.7086    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -5.4288    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.4939    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -0.5724   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.7091    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -0.7381   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.5881   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.9917   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148    2.3302   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6355    2.6666    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3682    1.1144    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5703    1.9883    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.0933    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3359    4.7176    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0862    3.7877   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1933    3.5676    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8065    5.2360    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9585    5.4036    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1844    4.9762    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3385    3.6771    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2097   -0.3353   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6355   -0.2195   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0239    1.2751   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9429    1.4353   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212   -1.0748   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8069   -0.8545   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1705   -0.7542   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.8659    4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4773    1.5736    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.4442    3.1495 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 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
 44 45  1  0  0  0  0
 40 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
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  1  0  0  0
  7 69  1  0  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
  9 72  1  6  0  0  0
 10 73  1  0  0  0  0
 11 74  1  0  0  0  0
 11 75  1  0  0  0  0
 15 76  1  6  0  0  0
 16 77  1  0  0  0  0
 16 78  1  0  0  0  0
 17 79  1  0  0  0  0
 17 80  1  0  0  0  0
 18 81  1  0  0  0  0
 18 82  1  0  0  0  0
 19 83  1  0  0  0  0
 19 84  1  0  0  0  0
 20 85  1  0  0  0  0
 20 86  1  0  0  0  0
 20 87  1  0  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 22 90  1  6  0  0  0
 23 91  1  0  0  0  0
 24 92  1  0  0  0  0
 24 93  1  0  0  0  0
 28 94  1  1  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 30 97  1  0  0  0  0
 30 98  1  0  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 32101  1  0  0  0  0
 32102  1  0  0  0  0
 33103  1  0  0  0  0
 33104  1  0  0  0  0
 33105  1  0  0  0  0
 34106  1  0  0  0  0
 34107  1  0  0  0  0
 35108  1  6  0  0  0
 36109  1  0  0  0  0
 36110  1  0  0  0  0
 40111  1  6  0  0  0
 41112  1  0  0  0  0
 41113  1  0  0  0  0
 42114  1  0  0  0  0
 42115  1  0  0  0  0
 43116  1  0  0  0  0
 43117  1  0  0  0  0
 44118  1  0  0  0  0
 44119  1  0  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
 45122  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
 47125  1  1  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 52129  1  0  0  0  0
 55130  1  0  0  0  0
 55131  1  0  0  0  0
 55132  1  0  0  0  0
M  END
Download

3D MOL for NP0023337 (Halymecin A)

     RDKit          3D

132131  0  0  0  0  0  0  0  0999 V2000
   14.0762    2.8672   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725    3.5980   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0384    2.6954   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765    1.3542   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0717    0.3703   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    0.7451    0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6655    1.8916    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    0.6988   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4587   -0.7115   -1.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1621   -1.6027   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113   -0.7422   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.3202   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515    0.6967   -2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -0.9530   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -0.4888   -0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4598    0.0549    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.6061    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -1.4266    2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -2.7660    1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454   -3.5009    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.5109   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.3173   -0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -2.4918   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -1.1955    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -1.0152    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -0.4783    2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -1.4181    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -1.2194    0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1283   -2.4438    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -3.3814   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -4.0670   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -5.0193    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -4.6049    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.2521   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    0.1025   -0.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4183    1.0818   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358    1.5306   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    2.4715   -2.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    0.9773   -0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    1.5310   -0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4789    1.9983    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7385    2.6550    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0901    3.8995    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4378    4.3709    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2445    4.6406    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    0.4245   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    0.8418   -1.5922 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5018    1.7577   -2.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2694   -0.3841   -2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6505    0.0543   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9340    1.2782   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5904   -0.8736   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.8272    1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.6021    2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    1.4630    3.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143   -0.3421    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8133    3.6920   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3859    2.2547   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8404    2.2791   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    4.5624   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    3.7187   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.5406    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1366    3.2307   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111    1.5190   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    0.9339   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177    0.2174    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0506   -0.6093   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   -0.0893    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.1471    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8796   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.4585   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -0.9986   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -2.4667   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371   -0.1712   -3.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -1.8123   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.3954   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    0.8321    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    0.8605    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.2554    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1602    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.8929    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.6524    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -2.7663    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -3.3979    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -2.7792    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -4.2013    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857   -4.0647    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.5476   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.6595   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.5005   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -2.7633   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -2.1889    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.4651    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.6805    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.8837    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.0456    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -4.2228    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.9264   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -4.6679   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.3436   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -5.4358   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -5.9924    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -3.7086    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -5.4288    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.4939    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -0.5724   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.7091    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -0.7381   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.5881   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.9917   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148    2.3302   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6355    2.6666    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3682    1.1144    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5703    1.9883    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.0933    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3359    4.7176    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0862    3.7877   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1933    3.5676    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8065    5.2360    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9585    5.4036    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1844    4.9762    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3385    3.6771    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2097   -0.3353   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6355   -0.2195   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0239    1.2751   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9429    1.4353   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212   -1.0748   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8069   -0.8545   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1705   -0.7542   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.8659    4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4773    1.5736    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.4442    3.1495 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 40 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 35 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  1
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  6
 10 73  1  0
 11 74  1  0
 11 75  1  0
 15 76  1  6
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 20 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  6
 23 91  1  0
 24 92  1  0
 24 93  1  0
 28 94  1  1
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  6
 36109  1  0
 36110  1  0
 40111  1  6
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 45120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  1
 48126  1  0
 49127  1  0
 49128  1  0
 52129  1  0
 55130  1  0
 55131  1  0
 55132  1  0
M  END
Download

3D SDF for NP0023337 (Halymecin A)


  Mrv1652307042108173D          

132131  0  0  0  0            999 V2000
   14.0762    2.8672   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725    3.5980   -1.6459 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0384    2.6954   -0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7765    1.3542   -1.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0717    0.3703   -0.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7288    0.7451    0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6655    1.8916    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    0.6988   -0.9953 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4587   -0.7115   -1.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1621   -1.6027   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113   -0.7422   -2.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0365   -0.3202   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515    0.6967   -2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -0.9530   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -0.4888   -0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4598    0.0549    1.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9258   -0.6061    2.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1253   -1.4266    2.3694 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1229   -2.7660    1.7072 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4454   -3.5009    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.5109   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7661   -1.3173   -0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -2.4918   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -1.1955    1.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103   -1.0152    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -0.4783    2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -1.4181    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -1.2194    0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1283   -2.4438    0.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1937   -3.3814   -0.1463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0147   -4.0670   -0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2693   -5.0193    0.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6144   -4.6049    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.2521   -0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2287    0.1025   -0.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4183    1.0818   -1.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8358    1.5306   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    2.4715   -2.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    0.9773   -0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    1.5310   -0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4789    1.9983    0.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7385    2.6550    0.9138 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0901    3.8995    0.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4378    4.3709    0.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2445    4.6406    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    0.4245   -1.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4778    0.8418   -1.5922 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5018    1.7577   -2.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2694   -0.3841   -2.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6505    0.0543   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9340    1.2782   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5904   -0.8736   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.8272    1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.6021    2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    1.4630    3.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143   -0.3421    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8133    3.6920   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3859    2.2547   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8404    2.2791   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    4.5624   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    3.7187   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.5406    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1366    3.2307   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111    1.5190   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    0.9339   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177    0.2174    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0506   -0.6093   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   -0.0893    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.1471    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8796   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.4585   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -0.9986   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -2.4667   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371   -0.1712   -3.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -1.8123   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.3954   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    0.8321    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    0.8605    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.2554    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1602    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.8929    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.6524    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -2.7663    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -3.3979    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -2.7792    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -4.2013    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857   -4.0647    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.5476   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.6595   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.5005   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -2.7633   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -2.1889    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.4651    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.6805    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.8837    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.0456    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -4.2228    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.9264   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -4.6679   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.3436   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -5.4358   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -5.9924    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -3.7086    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -5.4288    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.4939    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -0.5724   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.7091    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -0.7381   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.5881   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.9917   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148    2.3302   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6355    2.6666    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3682    1.1144    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5703    1.9883    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.0933    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3359    4.7176    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0862    3.7877   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1933    3.5676    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8065    5.2360    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9585    5.4036    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1844    4.9762    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3385    3.6771    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2097   -0.3353   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6355   -0.2195   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0239    1.2751   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9429    1.4353   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212   -1.0748   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8069   -0.8545   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1705   -0.7542   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.8659    4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4773    1.5736    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.4442    3.1495 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 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
 44 45  1  0  0  0  0
 40 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
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  1  0  0  0
  7 69  1  0  0  0  0
  8 70  1  0  0  0  0
  8 71  1  0  0  0  0
  9 72  1  6  0  0  0
 10 73  1  0  0  0  0
 11 74  1  0  0  0  0
 11 75  1  0  0  0  0
 15 76  1  6  0  0  0
 16 77  1  0  0  0  0
 16 78  1  0  0  0  0
 17 79  1  0  0  0  0
 17 80  1  0  0  0  0
 18 81  1  0  0  0  0
 18 82  1  0  0  0  0
 19 83  1  0  0  0  0
 19 84  1  0  0  0  0
 20 85  1  0  0  0  0
 20 86  1  0  0  0  0
 20 87  1  0  0  0  0
 21 88  1  0  0  0  0
 21 89  1  0  0  0  0
 22 90  1  6  0  0  0
 23 91  1  0  0  0  0
 24 92  1  0  0  0  0
 24 93  1  0  0  0  0
 28 94  1  1  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 30 97  1  0  0  0  0
 30 98  1  0  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 32101  1  0  0  0  0
 32102  1  0  0  0  0
 33103  1  0  0  0  0
 33104  1  0  0  0  0
 33105  1  0  0  0  0
 34106  1  0  0  0  0
 34107  1  0  0  0  0
 35108  1  6  0  0  0
 36109  1  0  0  0  0
 36110  1  0  0  0  0
 40111  1  6  0  0  0
 41112  1  0  0  0  0
 41113  1  0  0  0  0
 42114  1  0  0  0  0
 42115  1  0  0  0  0
 43116  1  0  0  0  0
 43117  1  0  0  0  0
 44118  1  0  0  0  0
 44119  1  0  0  0  0
 45120  1  0  0  0  0
 45121  1  0  0  0  0
 45122  1  0  0  0  0
 46123  1  0  0  0  0
 46124  1  0  0  0  0
 47125  1  1  0  0  0
 48126  1  0  0  0  0
 49127  1  0  0  0  0
 49128  1  0  0  0  0
 52129  1  0  0  0  0
 55130  1  0  0  0  0
 55131  1  0  0  0  0
 55132  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H76O14/c1-6-10-14-18-31(44)22-32(45)26-40(50)54-36(20-16-12-8-3)24-34(47)27-41(51)56-37(21-17-13-9-4)28-38(53-30(5)43)29-42(52)55-35(19-15-11-7-2)23-33(46)25-39(48)49/h31-38,44-47H,6-29H2,1-5H3,(H,48,49)/t31-,32-,33-,34-,35-,36-,37-,38-/m1/s1

> <INCHI_KEY>
OHOMGNIITZEKKL-NCUMTQOVSA-N

> <FORMULA>
C42H76O14

> <MOLECULAR_WEIGHT>
805.056

> <EXACT_MASS>
804.523507127

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.92734856858877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R)-5-{[(3R,5R)-3-(acetyloxy)-5-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}decanoyl]oxy}-3-hydroxydecanoic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
6.029927534999997

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.4292386086519

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.105374123525398

> <JCHEM_PKA_STRONGEST_BASIC>
-2.72122172993815

> <JCHEM_POLAR_SURFACE_AREA>
223.41999999999996

> <JCHEM_REFRACTIVITY>
209.15090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-5-{[(3R,5R)-3-(acetyloxy)-5-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}decanoyl]oxy}-3-hydroxydecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023337 (Halymecin A)

     RDKit          3D

132131  0  0  0  0  0  0  0  0999 V2000
   14.0762    2.8672   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7725    3.5980   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0384    2.6954   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7765    1.3542   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0717    0.3703   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    0.7451    0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6655    1.8916    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    0.6988   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4587   -0.7115   -1.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1621   -1.6027   -0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113   -0.7422   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.3202   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515    0.6967   -2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -0.9530   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -0.4888   -0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4598    0.0549    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -0.6061    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253   -1.4266    2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -2.7660    1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454   -3.5009    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.5109   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.3173   -0.0734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0395   -2.4918   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -1.1955    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -1.0152    1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -0.4783    2.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -1.4181    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -1.2194    0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1283   -2.4438    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -3.3814   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -4.0670   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -5.0193    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -4.6049    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.2521   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    0.1025   -0.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4183    1.0818   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358    1.5306   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    2.4715   -2.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    0.9773   -0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1978    1.5310   -0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4789    1.9983    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7385    2.6550    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0901    3.8995    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4378    4.3709    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2445    4.6406    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    0.4245   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    0.8418   -1.5922 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5018    1.7577   -2.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2694   -0.3841   -2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6505    0.0543   -2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9340    1.2782   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5904   -0.8736   -2.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.8272    1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113    0.6021    2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    1.4630    3.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143   -0.3421    1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8133    3.6920   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3859    2.2547   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8404    2.2791   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825    4.5624   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    3.7187   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6547    2.5406    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1366    3.2307   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3111    1.5190   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    0.9339   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7177    0.2174    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0506   -0.6093   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441   -0.0893    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    2.1471    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8796   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    1.4585   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3788   -0.9986   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -2.4667   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371   -0.1712   -3.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -1.8123   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.3954   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    0.8321    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    0.8605    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    0.2554    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -1.1602    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735   -0.8929    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.6524    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -2.7663    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -3.3979    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -2.7792    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6130   -4.2013    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857   -4.0647    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.5476   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.6595   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -0.5005   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245   -2.7633   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -2.1889    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.4651    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -0.6805    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -2.8837    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -2.0456    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -4.2228    0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.9264   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -4.6679   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.3436   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -5.4358   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -5.9924    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -3.7086    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -5.4288    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.4939    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -0.5724   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.7091    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8935   -0.7381   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.5881   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.9917   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1148    2.3302   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6355    2.6666    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3682    1.1144    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5703    1.9883    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.0933    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3359    4.7176    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0862    3.7877   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1933    3.5676    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8065    5.2360    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9585    5.4036    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1844    4.9762    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3385    3.6771    2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2097   -0.3353   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6355   -0.2195   -2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0239    1.2751   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9429    1.4353   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212   -1.0748   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8069   -0.8545   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1705   -0.7542   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234    0.8659    4.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4773    1.5736    3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.4442    3.1495 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 40 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 35 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  1
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  6
 10 73  1  0
 11 74  1  0
 11 75  1  0
 15 76  1  6
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 20 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  6
 23 91  1  0
 24 92  1  0
 24 93  1  0
 28 94  1  1
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  6
 36109  1  0
 36110  1  0
 40111  1  6
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 45120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 46124  1  0
 47125  1  1
 48126  1  0
 49127  1  0
 49128  1  0
 52129  1  0
 55130  1  0
 55131  1  0
 55132  1  0
M  END
Download

PDB for NP0023337 (Halymecin A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      14.076   2.867  -1.996  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.773   3.598  -1.646  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.038   2.695  -0.645  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.777   1.354  -1.333  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.072   0.370  -0.471  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.729   0.745   0.026  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.665   1.892   0.800  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.618   0.699  -0.995  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.459  -0.712  -1.549  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.162  -1.603  -0.533  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.311  -0.742  -2.520  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.037  -0.320  -1.903  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.452   0.697  -2.376  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.442  -0.953  -0.849  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.183  -0.489  -0.283  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.460   0.055   1.032  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.926  -0.606   2.219  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.125  -1.427   2.369  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.123  -2.766   1.707  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.445  -3.501   1.969  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.152  -1.511  -0.508  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.766  -1.317  -0.073  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.040  -2.492  -0.493  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.472  -1.196   1.387  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.010  -1.015   1.585  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.450  -0.478   2.635  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.901  -1.418   0.645  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.307  -1.219   0.866  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.128  -2.444   0.981  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.194  -3.381  -0.146  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.015  -4.067  -0.668  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.269  -5.019   0.162  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.614  -4.605   1.423  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.744  -0.252  -0.192  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.229   0.103  -0.125  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.418   1.082  -1.293  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.836   1.531  -1.376  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.108   2.471  -2.160  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.851   0.977  -0.649  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.198   1.531  -0.837  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.479   1.998   0.571  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.739   2.655   0.914  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.090   3.900   0.161  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.438   4.371   0.711  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.245   4.641   2.203  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.095   0.425  -1.251  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.478   0.842  -1.592  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.502   1.758  -2.665  0.00  0.00           O+0
HETATM   49  C   UNK     0     -11.269  -0.384  -2.077  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.650   0.054  -2.415  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.934   1.278  -2.317  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.590  -0.874  -2.826  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.408   0.827   1.059  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.311   0.602   2.052  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.406   1.463   3.280  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.114  -0.342   1.988  0.00  0.00           O+0
HETATM   57  H   UNK     0      14.813   3.692  -2.212  0.00  0.00           H+0
HETATM   58  H   UNK     0      14.386   2.255  -1.145  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.840   2.279  -2.902  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.982   4.562  -1.165  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.130   3.719  -2.529  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.655   2.541   0.265  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.137   3.231  -0.366  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.311   1.519  -2.321  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.798   0.934  -1.544  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.718   0.217   0.443  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.051  -0.609  -0.966  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.444  -0.089   0.762  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.738   2.147   0.960  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.664   0.880  -0.422  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.665   1.458  -1.771  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.379  -0.999  -2.107  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.812  -2.467  -0.867  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.537  -0.171  -3.432  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.175  -1.812  -2.852  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.913   0.395  -0.952  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.353   0.832   0.797  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.700   0.861   1.327  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.073   0.255   3.006  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.074  -1.160   2.780  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.074  -0.893   2.062  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.354  -1.652   3.469  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.992  -2.766   0.642  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.278  -3.398   2.117  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.268  -2.779   2.138  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.613  -4.201   1.146  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.286  -4.065   2.894  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.485  -2.548  -0.186  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.111  -1.660  -1.651  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.308  -0.500  -0.673  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.325  -2.763  -1.389  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.695  -2.189   1.902  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.044  -0.465   1.951  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.417  -0.681   1.853  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.999  -2.884   1.995  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.211  -2.046   1.076  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.933  -4.223   0.154  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.770  -2.926  -1.014  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.400  -4.668  -1.583  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.324  -3.344  -1.195  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.414  -5.436  -0.494  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.861  -5.992   0.323  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.971  -3.709   1.908  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.665  -5.429   2.208  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.514  -4.494   1.304  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.439  -0.572  -1.209  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.196   0.709   0.014  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.894  -0.738  -0.285  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.136   0.588  -2.253  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.801   1.992  -1.118  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.115   2.330  -1.558  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.636   2.667   0.929  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.368   1.114   1.290  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.570   1.988   1.169  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.521   3.093   1.995  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.336   4.718   0.367  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.086   3.788  -0.930  0.00  0.00           H+0
HETATM  118  H   UNK     0     -12.193   3.568   0.637  0.00  0.00           H+0
HETATM  119  H   UNK     0     -11.806   5.236   0.160  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.959   5.404   2.509  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.184   4.976   2.323  0.00  0.00           H+0
HETATM  122  H   UNK     0     -11.338   3.677   2.776  0.00  0.00           H+0
HETATM  123  H   UNK     0      -9.210  -0.335  -0.406  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.636  -0.220  -2.062  0.00  0.00           H+0
HETATM  125  H   UNK     0     -11.024   1.275  -0.788  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.943   1.435  -3.418  0.00  0.00           H+0
HETATM  127  H   UNK     0     -11.321  -1.075  -1.216  0.00  0.00           H+0
HETATM  128  H   UNK     0     -10.807  -0.855  -2.953  0.00  0.00           H+0
HETATM  129  H   UNK     0     -14.171  -0.754  -3.651  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.923   0.866   4.095  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.477   1.574   3.534  0.00  0.00           H+0
HETATM  132  H   UNK     0      -4.938   2.444   3.150  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5    7    8   68                                             
CONECT    7    6   69                                                       
CONECT    8    6    9   70   71                                             
CONECT    9    8   10   11   72                                             
CONECT   10    9   73                                                       
CONECT   11    9   12   74   75                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21   76                                             
CONECT   16   15   17   77   78                                             
CONECT   17   16   18   79   80                                             
CONECT   18   17   19   81   82                                             
CONECT   19   18   20   83   84                                             
CONECT   20   19   85   86   87                                             
CONECT   21   15   22   88   89                                             
CONECT   22   21   23   24   90                                             
CONECT   23   22   91                                                       
CONECT   24   22   25   92   93                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   34   94                                             
CONECT   29   28   30   95   96                                             
CONECT   30   29   31   97   98                                             
CONECT   31   30   32   99  100                                             
CONECT   32   31   33  101  102                                             
CONECT   33   32  103  104  105                                             
CONECT   34   28   35  106  107                                             
CONECT   35   34   36   53  108                                             
CONECT   36   35   37  109  110                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   46  111                                             
CONECT   41   40   42  112  113                                             
CONECT   42   41   43  114  115                                             
CONECT   43   42   44  116  117                                             
CONECT   44   43   45  118  119                                             
CONECT   45   44  120  121  122                                             
CONECT   46   40   47  123  124                                             
CONECT   47   46   48   49  125                                             
CONECT   48   47  126                                                       
CONECT   49   47   50  127  128                                             
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  129                                                       
CONECT   53   35   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54  130  131  132                                             
CONECT   56   54                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   34                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   46                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   48                                                            
CONECT  127   49                                                            
CONECT  128   49                                                            
CONECT  129   52                                                            
CONECT  130   55                                                            
CONECT  131   55                                                            
CONECT  132   55                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  262    0
END
Download

3D PDB for NP0023337 (Halymecin A)

Download
SMILES for NP0023337 (Halymecin A)
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Download
INCHI for NP0023337 (Halymecin A)
InChI=1S/C42H76O14/c1-6-10-14-18-31(44)22-32(45)26-40(50)54-36(20-16-12-8-3)24-34(47)27-41(51)56-37(21-17-13-9-4)28-38(53-30(5)43)29-42(52)55-35(19-15-11-7-2)23-33(46)25-39(48)49/h31-38,44-47H,6-29H2,1-5H3,(H,48,49)/t31-,32-,33-,34-,35-,36-,37-,38-/m1/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(3R,5R)-5-{[(3R,5R)-3-(acetyloxy)-5-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}decanoyl]oxy}-3-hydroxydecanoateGenerator
Chemical FormulaC42H76O14
Average Mass805.0560 Da
Monoisotopic Mass804.52351 Da
IUPAC Name(3R,5R)-5-{[(3R,5R)-3-(acetyloxy)-5-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}decanoyl]oxy}-3-hydroxydecanoic acid
Traditional Name(3R,5R)-5-{[(3R,5R)-3-(acetyloxy)-5-{[(3R,5R)-5-{[(3R,5R)-3,5-dihydroxydecanoyl]oxy}-3-hydroxydecanoyl]oxy}decanoyl]oxy}-3-hydroxydecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@@H](O)C[C@@H](O)CC(=O)O[C@H](CCCCC)C[C@@H](O)CC(=O)O[C@H](CCCCC)C[C@H](CC(=O)O[C@H](CCCCC)C[C@@H](O)CC(O)=O)OC(C)=O
InChI Identifier
InChI=1S/C42H76O14/c1-6-10-14-18-31(44)22-32(45)26-40(50)54-36(20-16-12-8-3)24-34(47)27-41(51)56-37(21-17-13-9-4)28-38(53-30(5)43)29-42(52)55-35(19-15-11-7-2)23-33(46)25-39(48)49/h31-38,44-47H,6-29H2,1-5H3,(H,48,49)/t31-,32-,33-,34-,35-,36-,37-,38-/m1/s1
InChI KeyOHOMGNIITZEKKL-NCUMTQOVSA-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
FusariumNPAtlas
Fusarium sp. FE-71-1Fungi
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
logP3.88ALOGPS
logP6.03ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area223.42 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity209.15 m³·mol⁻¹ChemAxon
Polarizability91.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA005059  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8708770  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10533379  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Chen C, Imamura N, Nishijima M, Adachi K, Sakai M, Sano H: Halymecins, new antimicroalgal substances produced by fungi isolated from marine algae. J Antibiot (Tokyo). 1996 Oct;49(10):998-1005. doi: 10.7164/antibiotics.49.998. [PubMed:8968393  ]