Np mrd loader

Showing NP-Card for urginin C (NP0043383)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2021-06-21 00:48:22 UTC
Updated at2021-06-30 00:19:02 UTC
NP-MRD IDNP0043383
Secondary Accession NumbersNone
Natural Product Identification
Common Nameurginin C
Provided ByJEOL DatabaseJEOL Logo
DescriptionCHEMBL2375663 belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. urginin C is found in Urginea depressa. It was first documented in 2013 (Dai, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2375663.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0043383 (urginin C)


  Mrv1652306212102483D          

120127  0  0  0  0            999 V2000
   -3.0290    1.9778    4.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4908    3.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9248    2.4425    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    2.1497    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0040    2.1722    0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    2.2977   -0.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.1670   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.2922   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    0.0909   -1.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1015   -0.0741   -2.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7993    1.1884   -3.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8882    2.4308   -3.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722    3.7189   -3.7840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6996    3.4971   -4.7907 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5115    2.2813   -5.7144 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7522    2.2217   -6.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    2.3513   -6.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2416    2.9769   -7.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    4.4163   -8.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    5.0333   -9.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    4.2692  -10.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    4.8485  -11.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.9097  -10.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    2.3039   -9.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.9319   -6.4674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6059    0.0542   -5.8267 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3808    0.9703   -4.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6690    0.3730   -4.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.6189   -1.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3951    3.0607   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    4.0899   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    3.7087   -1.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2409    3.6584   -0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0059    0.7915    0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4421    0.8725    0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.2901    1.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1092   -1.5600    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -2.6023    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1969   -2.4927   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -2.7618   -1.3950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6513   -2.5637   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -4.1811   -1.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9252   -4.4469   -2.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -4.3431   -0.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8443   -5.7125   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -3.9679    1.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9658   -5.0167    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0719    2.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4610   -0.8718    3.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.7435    4.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2701   -0.9780    5.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -1.7626    5.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1548   -0.8000    6.5773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3906   -0.1648    7.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -2.8202    6.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5597   -3.6511    7.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -3.7124    5.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0199   -4.6676    6.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.8857    4.9768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0321   -3.7857    4.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.3445    5.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    1.9990    4.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    3.0032    4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    1.4950    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    2.9521    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    2.2141   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.1880   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.8273   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.2007   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.3085   -3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.9352   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.3592   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    2.2465   -3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    4.3106   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.3633   -4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    3.3702   -4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    4.4139   -5.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    2.1320   -6.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    1.3718   -7.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    3.1353   -7.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.9726   -5.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    4.9989   -7.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    6.1079   -9.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.2331   -9.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.9487   -5.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.5258   -7.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.8363   -5.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -0.3326   -6.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.5497   -4.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    2.3925   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    3.5785   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.7124   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    4.4424   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    3.8833    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.5146   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    1.4593    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.3484    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.5064    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -2.0243   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.5485   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -3.2472   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -2.7216   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -4.9243   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -5.2479   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -3.7288   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -6.1829    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -3.9509    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -4.7533    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.0583    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -2.1595    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -2.2385    5.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9904   -1.3238    7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.0136    5.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.3268    7.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.3616    7.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -3.1405    8.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604   -4.3083    5.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -5.0581    7.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -2.4662    5.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -4.4832    4.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
 33  6  1  0  0  0  0
 42 44  1  0  0  0  0
 44 46  1  0  0  0  0
 33 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 29 32  1  0  0  0  0
 29  8  1  0  0  0  0
 46 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 29 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 38 37  1  0  0  0  0
 12 13  1  0  0  0  0
 11 27  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 15 27  1  0  0  0  0
 44 45  1  0  0  0  0
 53 54  1  0  0  0  0
 50 59  1  0  0  0  0
 59 57  1  0  0  0  0
 57 55  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 17  1  0  0  0  0
 17 15  1  0  0  0  0
  6  5  1  0  0  0  0
 55 52  1  0  0  0  0
 29 30  1  1  0  0  0
 52 51  1  0  0  0  0
 11 72  1  1  0  0  0
 51 50  1  0  0  0  0
 27 28  1  1  0  0  0
 55 56  1  0  0  0  0
 15 16  1  6  0  0  0
 57 58  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
 59 60  1  0  0  0  0
 48 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34  4  1  0  0  0  0
  4  3  1  0  0  0  0
 18 19  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  2  0  0  0  0
  3  2  1  0  0  0  0
 12 73  1  6  0  0  0
  2 48  1  0  0  0  0
 21 22  2  0  0  0  0
  4  5  1  0  0  0  0
 30 31  2  0  0  0  0
 30 90  1  0  0  0  0
 50 49  1  0  0  0  0
 52 53  1  0  0  0  0
 42 43  1  0  0  0  0
 40 41  1  0  0  0  0
 46 47  1  0  0  0  0
  2  1  1  0  0  0  0
 48 49  1  0  0  0  0
 34 35  1  0  0  0  0
 50110  1  6  0  0  0
 55115  1  1  0  0  0
 56116  1  0  0  0  0
 57117  1  6  0  0  0
 58118  1  0  0  0  0
 59119  1  1  0  0  0
 60120  1  0  0  0  0
 53112  1  0  0  0  0
 53113  1  0  0  0  0
 52111  1  6  0  0  0
 54114  1  0  0  0  0
 47108  1  0  0  0  0
 43104  1  0  0  0  0
 42103  1  1  0  0  0
 38 98  1  1  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 41102  1  0  0  0  0
 40 99  1  6  0  0  0
 46107  1  1  0  0  0
 44105  1  6  0  0  0
 45106  1  0  0  0  0
 35 96  1  0  0  0  0
 48109  1  6  0  0  0
  4 65  1  6  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  1  0  0  0
 34 95  1  6  0  0  0
 36 97  1  1  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
  6 66  1  6  0  0  0
  7 67  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 14 76  1  0  0  0  0
 14 77  1  0  0  0  0
 13 74  1  0  0  0  0
 13 75  1  0  0  0  0
 26 87  1  0  0  0  0
 26 88  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 17 81  1  1  0  0  0
 28 89  1  0  0  0  0
 16 78  1  0  0  0  0
 16 79  1  0  0  0  0
 16 80  1  0  0  0  0
 24 84  1  0  0  0  0
 20 83  1  0  0  0  0
 19 82  1  0  0  0  0
M  END
Download

3D MOL for NP0043383 (urginin C)

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
   -3.0290    1.9778    4.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4908    3.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9248    2.4425    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    2.1497    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0040    2.1722    0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    2.2977   -0.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.1670   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.2922   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    0.0909   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -0.0741   -2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    1.1884   -3.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8882    2.4308   -3.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722    3.7189   -3.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    3.4971   -4.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    2.2813   -5.7144 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7522    2.2217   -6.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    2.3513   -6.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2416    2.9769   -7.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    4.4163   -8.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    5.0333   -9.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    4.2692  -10.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    4.8485  -11.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.9097  -10.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    2.3039   -9.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.9319   -6.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    0.0542   -5.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.9703   -4.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6690    0.3730   -4.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.6189   -1.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3951    3.0607   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    4.0899   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    3.7087   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    3.6584   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    0.7915    0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4421    0.8725    0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.2901    1.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1092   -1.5600    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -2.6023    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1969   -2.4927   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -2.7618   -1.3950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6513   -2.5637   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -4.1811   -1.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9252   -4.4469   -2.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -4.3431   -0.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8443   -5.7125   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -3.9679    1.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9658   -5.0167    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0719    2.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4610   -0.8718    3.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.7435    4.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2701   -0.9780    5.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -1.7626    5.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1548   -0.8000    6.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906   -0.1648    7.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -2.8202    6.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5597   -3.6511    7.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -3.7124    5.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0199   -4.6676    6.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.8857    4.9768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0321   -3.7857    4.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.3445    5.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    1.9990    4.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    3.0032    4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    1.4950    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    2.9521    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    2.2141   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.1880   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.8273   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.2007   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.3085   -3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.9352   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.3592   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    2.2465   -3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    4.3106   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.3633   -4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    3.3702   -4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    4.4139   -5.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    2.1320   -6.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    1.3718   -7.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    3.1353   -7.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.9726   -5.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    4.9989   -7.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    6.1079   -9.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.2331   -9.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.9487   -5.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.5258   -7.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.8363   -5.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -0.3326   -6.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.5497   -4.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    2.3925   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    3.5785   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.7124   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    4.4424   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    3.8833    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.5146   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    1.4593    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.3484    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.5064    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -2.0243   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.5485   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -3.2472   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -2.7216   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -4.9243   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -5.2479   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -3.7288   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -6.1829    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -3.9509    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -4.7533    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.0583    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -2.1595    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -2.2385    5.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9904   -1.3238    7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.0136    5.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.3268    7.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.3616    7.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -3.1405    8.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604   -4.3083    5.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -5.0581    7.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -2.4662    5.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -4.4832    4.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 33  6  1  0
 42 44  1  0
 44 46  1  0
 33 32  1  0
  6  7  1  0
  7  8  2  0
 29 32  1  0
 29  8  1  0
 46 38  1  0
 38 39  1  0
 39 40  1  0
 40 42  1  0
 29 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 38 37  1  0
 12 13  1  0
 11 27  1  0
 15 14  1  0
 14 13  1  0
 15 27  1  0
 44 45  1  0
 53 54  1  0
 50 59  1  0
 59 57  1  0
 57 55  1  0
 27 26  1  0
 26 25  1  0
 25 17  1  0
 17 15  1  0
  6  5  1  0
 55 52  1  0
 29 30  1  1
 52 51  1  0
 11 72  1  1
 51 50  1  0
 27 28  1  1
 55 56  1  0
 15 16  1  6
 57 58  1  0
 17 18  1  0
 18 24  2  0
 59 60  1  0
 48 36  1  0
 36 34  1  0
 34  4  1  0
  4  3  1  0
 18 19  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
 20 19  2  0
  3  2  1  0
 12 73  1  6
  2 48  1  0
 21 22  2  0
  4  5  1  0
 30 31  2  0
 30 90  1  0
 50 49  1  0
 52 53  1  0
 42 43  1  0
 40 41  1  0
 46 47  1  0
  2  1  1  0
 48 49  1  0
 34 35  1  0
 50110  1  6
 55115  1  1
 56116  1  0
 57117  1  6
 58118  1  0
 59119  1  1
 60120  1  0
 53112  1  0
 53113  1  0
 52111  1  6
 54114  1  0
 47108  1  0
 43104  1  0
 42103  1  1
 38 98  1  1
 41100  1  0
 41101  1  0
 41102  1  0
 40 99  1  6
 46107  1  1
 44105  1  6
 45106  1  0
 35 96  1  0
 48109  1  6
  4 65  1  6
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  1
 34 95  1  6
 36 97  1  1
 33 93  1  0
 33 94  1  0
  6 66  1  6
  7 67  1  0
 32 91  1  0
 32 92  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 14 76  1  0
 14 77  1  0
 13 74  1  0
 13 75  1  0
 26 87  1  0
 26 88  1  0
 25 85  1  0
 25 86  1  0
 17 81  1  1
 28 89  1  0
 16 78  1  0
 16 79  1  0
 16 80  1  0
 24 84  1  0
 20 83  1  0
 19 82  1  0
M  END
Download

3D SDF for NP0043383 (urginin C)


  Mrv1652306212102483D          

120127  0  0  0  0            999 V2000
   -3.0290    1.9778    4.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4908    3.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9248    2.4425    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    2.1497    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0040    2.1722    0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    2.2977   -0.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.1670   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.2922   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    0.0909   -1.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1015   -0.0741   -2.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7993    1.1884   -3.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8882    2.4308   -3.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722    3.7189   -3.7840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6996    3.4971   -4.7907 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5115    2.2813   -5.7144 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7522    2.2217   -6.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    2.3513   -6.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2416    2.9769   -7.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    4.4163   -8.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    5.0333   -9.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    4.2692  -10.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    4.8485  -11.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.9097  -10.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    2.3039   -9.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.9319   -6.4674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6059    0.0542   -5.8267 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3808    0.9703   -4.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6690    0.3730   -4.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.6189   -1.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3951    3.0607   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    4.0899   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    3.7087   -1.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2409    3.6584   -0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0059    0.7915    0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4421    0.8725    0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.2901    1.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1092   -1.5600    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -2.6023    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1969   -2.4927   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -2.7618   -1.3950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6513   -2.5637   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -4.1811   -1.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9252   -4.4469   -2.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -4.3431   -0.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8443   -5.7125   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -3.9679    1.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9658   -5.0167    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0719    2.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4610   -0.8718    3.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.7435    4.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2701   -0.9780    5.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -1.7626    5.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1548   -0.8000    6.5773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3906   -0.1648    7.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -2.8202    6.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5597   -3.6511    7.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -3.7124    5.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0199   -4.6676    6.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.8857    4.9768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0321   -3.7857    4.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.3445    5.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    1.9990    4.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    3.0032    4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    1.4950    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    2.9521    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    2.2141   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.1880   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.8273   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.2007   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.3085   -3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.9352   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.3592   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    2.2465   -3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    4.3106   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.3633   -4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    3.3702   -4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    4.4139   -5.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    2.1320   -6.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    1.3718   -7.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    3.1353   -7.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.9726   -5.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    4.9989   -7.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    6.1079   -9.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.2331   -9.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.9487   -5.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.5258   -7.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.8363   -5.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -0.3326   -6.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.5497   -4.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    2.3925   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    3.5785   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.7124   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    4.4424   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    3.8833    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.5146   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    1.4593    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.3484    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.5064    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -2.0243   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.5485   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -3.2472   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -2.7216   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -4.9243   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -5.2479   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -3.7288   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -6.1829    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -3.9509    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -4.7533    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.0583    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -2.1595    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -2.2385    5.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9904   -1.3238    7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.0136    5.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.3268    7.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.3616    7.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -3.1405    8.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604   -4.3083    5.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -5.0581    7.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -2.4662    5.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -4.4832    4.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0  0  0  0
 33  6  1  0  0  0  0
 42 44  1  0  0  0  0
 44 46  1  0  0  0  0
 33 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 29 32  1  0  0  0  0
 29  8  1  0  0  0  0
 46 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 29 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 38 37  1  0  0  0  0
 12 13  1  0  0  0  0
 11 27  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 15 27  1  0  0  0  0
 44 45  1  0  0  0  0
 53 54  1  0  0  0  0
 50 59  1  0  0  0  0
 59 57  1  0  0  0  0
 57 55  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 17  1  0  0  0  0
 17 15  1  0  0  0  0
  6  5  1  0  0  0  0
 55 52  1  0  0  0  0
 29 30  1  1  0  0  0
 52 51  1  0  0  0  0
 11 72  1  1  0  0  0
 51 50  1  0  0  0  0
 27 28  1  1  0  0  0
 55 56  1  0  0  0  0
 15 16  1  6  0  0  0
 57 58  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
 59 60  1  0  0  0  0
 48 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34  4  1  0  0  0  0
  4  3  1  0  0  0  0
 18 19  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  2  0  0  0  0
  3  2  1  0  0  0  0
 12 73  1  6  0  0  0
  2 48  1  0  0  0  0
 21 22  2  0  0  0  0
  4  5  1  0  0  0  0
 30 31  2  0  0  0  0
 30 90  1  0  0  0  0
 50 49  1  0  0  0  0
 52 53  1  0  0  0  0
 42 43  1  0  0  0  0
 40 41  1  0  0  0  0
 46 47  1  0  0  0  0
  2  1  1  0  0  0  0
 48 49  1  0  0  0  0
 34 35  1  0  0  0  0
 50110  1  6  0  0  0
 55115  1  1  0  0  0
 56116  1  0  0  0  0
 57117  1  6  0  0  0
 58118  1  0  0  0  0
 59119  1  1  0  0  0
 60120  1  0  0  0  0
 53112  1  0  0  0  0
 53113  1  0  0  0  0
 52111  1  6  0  0  0
 54114  1  0  0  0  0
 47108  1  0  0  0  0
 43104  1  0  0  0  0
 42103  1  1  0  0  0
 38 98  1  1  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 41102  1  0  0  0  0
 40 99  1  6  0  0  0
 46107  1  1  0  0  0
 44105  1  6  0  0  0
 45106  1  0  0  0  0
 35 96  1  0  0  0  0
 48109  1  6  0  0  0
  4 65  1  6  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  1  0  0  0
 34 95  1  6  0  0  0
 36 97  1  1  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
  6 66  1  6  0  0  0
  7 67  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 70  1  0  0  0  0
 10 71  1  0  0  0  0
 14 76  1  0  0  0  0
 14 77  1  0  0  0  0
 13 74  1  0  0  0  0
 13 75  1  0  0  0  0
 26 87  1  0  0  0  0
 26 88  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 17 81  1  1  0  0  0
 28 89  1  0  0  0  0
 16 78  1  0  0  0  0
 16 79  1  0  0  0  0
 16 80  1  0  0  0  0
 24 84  1  0  0  0  0
 20 83  1  0  0  0  0
 19 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])C([H])=C4C([H])([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])OC(=O)C([H])=C7[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])=O)C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O18/c1-18-28(46)30(48)32(50)37(55-18)60-36-34(52)39(56-19(2)35(36)59-38-33(51)31(49)29(47)26(15-43)58-38)57-22-8-12-41(17-44)21(14-22)5-6-25-24(41)9-11-40(3)23(10-13-42(25,40)53)20-4-7-27(45)54-16-20/h4,7,14,16-19,22-26,28-39,43,46-53H,5-6,8-13,15H2,1-3H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
YLZRFBHMEILVSF-RESWNAECSA-N

> <FORMULA>
C42H60O18

> <MOLECULAR_WEIGHT>
852.924

> <EXACT_MASS>
852.377965092

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
88.12483453868154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.1585211746666664

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23190708949647

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.78253197117921

> <JCHEM_PKA_STRONGEST_BASIC>
0.3227274035297326

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
204.12900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0043383 (urginin C)

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
   -3.0290    1.9778    4.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4908    3.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9248    2.4425    2.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    2.1497    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0040    2.1722    0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    2.2977   -0.5658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.1670   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    1.2922   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    0.0909   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -0.0741   -2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    1.1884   -3.4270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8882    2.4308   -3.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722    3.7189   -3.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    3.4971   -4.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115    2.2813   -5.7144 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7522    2.2217   -6.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    2.3513   -6.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2416    2.9769   -7.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289    4.4163   -8.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    5.0333   -9.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    4.2692  -10.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    4.8485  -11.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    2.9097  -10.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    2.3039   -9.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.9319   -6.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    0.0542   -5.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.9703   -4.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6690    0.3730   -4.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.6189   -1.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3951    3.0607   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    4.0899   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    3.7087   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    3.6584   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059    0.7915    0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4421    0.8725    0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.2901    1.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1092   -1.5600    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -2.6023    0.9695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1969   -2.4927   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592   -2.7618   -1.3950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6513   -2.5637   -2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -4.1811   -1.4551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9252   -4.4469   -2.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983   -4.3431   -0.3680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8443   -5.7125   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -3.9679    1.0075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9658   -5.0167    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0719    2.7327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4610   -0.8718    3.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -1.7435    4.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2701   -0.9780    5.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -1.7626    5.7717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1548   -0.8000    6.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906   -0.1648    7.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -2.8202    6.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5597   -3.6511    7.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -3.7124    5.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0199   -4.6676    6.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -2.8857    4.9768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0321   -3.7857    4.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    1.3445    5.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243    1.9990    4.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    3.0032    4.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    1.4950    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    2.9521    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    2.2141   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.1880   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.8273   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.2007   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.3085   -3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.9352   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.3592   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    2.2465   -3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885    4.3106   -2.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.3633   -4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347    3.3702   -4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    4.4139   -5.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    2.1320   -6.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086    1.3718   -7.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    3.1353   -7.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    2.9726   -5.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    4.9989   -7.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    6.1079   -9.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.2331   -9.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.9487   -5.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.5258   -7.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -0.8363   -5.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -0.3326   -6.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -0.5497   -4.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    2.3925   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    3.5785   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    4.7124   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    4.4424   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    3.8833    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.5146   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    1.4593    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.3484    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.5064    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -2.0243   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2465   -1.5485   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -3.2472   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -2.7216   -3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -4.9243   -1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -5.2479   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -3.7288   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -6.1829    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6837   -3.9509    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -4.7533    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    0.0583    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -2.1595    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -2.2385    5.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9904   -1.3238    7.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -0.0136    5.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    0.3268    7.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.3616    7.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -3.1405    8.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3604   -4.3083    5.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -5.0581    7.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -2.4662    5.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972   -4.4832    4.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  1  0
 33  6  1  0
 42 44  1  0
 44 46  1  0
 33 32  1  0
  6  7  1  0
  7  8  2  0
 29 32  1  0
 29  8  1  0
 46 38  1  0
 38 39  1  0
 39 40  1  0
 40 42  1  0
 29 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
 38 37  1  0
 12 13  1  0
 11 27  1  0
 15 14  1  0
 14 13  1  0
 15 27  1  0
 44 45  1  0
 53 54  1  0
 50 59  1  0
 59 57  1  0
 57 55  1  0
 27 26  1  0
 26 25  1  0
 25 17  1  0
 17 15  1  0
  6  5  1  0
 55 52  1  0
 29 30  1  1
 52 51  1  0
 11 72  1  1
 51 50  1  0
 27 28  1  1
 55 56  1  0
 15 16  1  6
 57 58  1  0
 17 18  1  0
 18 24  2  0
 59 60  1  0
 48 36  1  0
 36 34  1  0
 34  4  1  0
  4  3  1  0
 18 19  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
 20 19  2  0
  3  2  1  0
 12 73  1  6
  2 48  1  0
 21 22  2  0
  4  5  1  0
 30 31  2  0
 30 90  1  0
 50 49  1  0
 52 53  1  0
 42 43  1  0
 40 41  1  0
 46 47  1  0
  2  1  1  0
 48 49  1  0
 34 35  1  0
 50110  1  6
 55115  1  1
 56116  1  0
 57117  1  6
 58118  1  0
 59119  1  1
 60120  1  0
 53112  1  0
 53113  1  0
 52111  1  6
 54114  1  0
 47108  1  0
 43104  1  0
 42103  1  1
 38 98  1  1
 41100  1  0
 41101  1  0
 41102  1  0
 40 99  1  6
 46107  1  1
 44105  1  6
 45106  1  0
 35 96  1  0
 48109  1  6
  4 65  1  6
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  1
 34 95  1  6
 36 97  1  1
 33 93  1  0
 33 94  1  0
  6 66  1  6
  7 67  1  0
 32 91  1  0
 32 92  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 14 76  1  0
 14 77  1  0
 13 74  1  0
 13 75  1  0
 26 87  1  0
 26 88  1  0
 25 85  1  0
 25 86  1  0
 17 81  1  1
 28 89  1  0
 16 78  1  0
 16 79  1  0
 16 80  1  0
 24 84  1  0
 20 83  1  0
 19 82  1  0
M  END
Download

PDB for NP0043383 (urginin C)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.029   1.978   4.408  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.501   1.491   3.062  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.925   2.442   2.073  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.426   2.150   0.755  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.004   2.172   0.740  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.444   2.298  -0.566  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.523   1.167  -0.754  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.750   1.292  -1.296  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.651   0.091  -1.434  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.102  -0.074  -2.879  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.799   1.188  -3.427  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.888   2.431  -3.272  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.572   3.719  -3.784  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.700   3.497  -4.791  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.511   2.281  -5.714  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.752   2.222  -6.645  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.160   2.351  -6.534  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.242   2.977  -7.917  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.129   4.416  -8.012  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.182   5.033  -9.197  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.353   4.269 -10.446  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.398   4.848 -11.525  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.451   2.910 -10.332  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.390   2.304  -9.067  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.551   0.932  -6.467  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.606   0.054  -5.827  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.381   0.970  -4.868  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.669   0.373  -4.662  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.293   2.619  -1.827  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.395   3.061  -0.842  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.370   4.090  -0.171  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.178   3.709  -1.878  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.241   3.658  -0.671  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.006   0.792   0.310  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.442   0.873   0.241  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.557  -0.290   1.307  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.109  -1.560   0.912  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.136  -2.602   0.970  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.197  -2.493  -0.107  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.759  -2.762  -1.395  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.651  -2.564  -2.425  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.334  -4.181  -1.455  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.925  -4.447  -2.731  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.398  -4.343  -0.368  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.844  -5.713  -0.366  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.852  -3.968   1.008  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.966  -5.017   1.446  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.011   0.072   2.733  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.461  -0.872   3.667  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.451  -1.744   4.227  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.270  -0.978   5.116  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.277  -1.763   5.772  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.155  -0.800   6.577  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.391  -0.165   7.600  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.606  -2.820   6.661  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.560  -3.651   7.327  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.736  -3.712   5.776  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.020  -4.668   6.576  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.729  -2.886   4.977  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.032  -3.786   4.086  0.00  0.00           O+0
HETATM   61  H   UNK     0      -2.684   1.345   5.231  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.124   1.999   4.414  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.694   3.003   4.600  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.405   1.495   3.125  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.816   2.952   0.117  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.214   2.214  -1.344  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.183   0.188  -0.423  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.142  -0.827  -1.116  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.521   0.201  -0.778  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.218  -0.309  -3.486  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.777  -0.935  -2.941  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.668   1.359  -2.773  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.024   2.247  -3.924  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.989   4.311  -2.961  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.807   4.363  -4.235  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.635   3.370  -4.227  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.830   4.414  -5.379  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.680   2.132  -6.069  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.709   1.372  -7.334  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.853   3.135  -7.242  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.434   2.973  -5.994  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.003   4.999  -7.104  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.104   6.108  -9.298  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.497   1.233  -9.175  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.658   0.949  -5.829  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.226   0.526  -7.429  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.180  -0.836  -5.358  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.279  -0.333  -6.604  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.540  -0.550  -4.383  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.269   2.393  -0.766  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.570   3.579  -2.783  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.616   4.712  -1.944  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.522   4.442  -0.757  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.787   3.883   0.254  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.662   0.515  -0.691  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.735   1.459   0.964  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.460  -0.348   1.291  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.546  -2.506   1.886  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.543  -2.024  -1.611  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.247  -1.549  -2.358  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.184  -3.247  -2.238  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.014  -2.722  -3.445  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.540  -4.924  -1.308  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.472  -5.248  -2.599  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.272  -3.729  -0.615  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.197  -6.183   0.202  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.684  -3.951   1.721  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.690  -4.753   2.351  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.109   0.058   2.770  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.064  -2.159   3.417  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.914  -2.239   5.015  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.990  -1.324   7.051  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.560  -0.014   5.932  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.683   0.327   7.139  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.969  -2.362   7.428  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.893  -3.140   8.091  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.360  -4.308   5.098  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.693  -5.058   7.170  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.967  -2.466   5.646  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.697  -4.483   4.691  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3   48    1   64                                             
CONECT    3    4    2                                                       
CONECT    4   34    3    5   65                                             
CONECT    5    6    4                                                       
CONECT    6   33    7    5   66                                             
CONECT    7    6    8   67                                                  
CONECT    8    7   29    9                                                  
CONECT    9    8   10   68   69                                             
CONECT   10    9   11   70   71                                             
CONECT   11   10   12   27   72                                             
CONECT   12   29   11   13   73                                             
CONECT   13   12   14   74   75                                             
CONECT   14   15   13   76   77                                             
CONECT   15   14   27   17   16                                             
CONECT   16   15   78   79   80                                             
CONECT   17   25   15   18   81                                             
CONECT   18   17   24   19                                                  
CONECT   19   18   20   82                                                  
CONECT   20   21   19   83                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   21                                                       
CONECT   24   18   23   84                                                  
CONECT   25   26   17   85   86                                             
CONECT   26   27   25   87   88                                             
CONECT   27   11   15   26   28                                             
CONECT   28   27   89                                                       
CONECT   29   32    8   12   30                                             
CONECT   30   29   31   90                                                  
CONECT   31   30                                                            
CONECT   32   33   29   91   92                                             
CONECT   33    6   32   93   94                                             
CONECT   34   36    4   35   95                                             
CONECT   35   34   96                                                       
CONECT   36   37   48   34   97                                             
CONECT   37   36   38                                                       
CONECT   38   46   39   37   98                                             
CONECT   39   38   40                                                       
CONECT   40   39   42   41   99                                             
CONECT   41   40  100  101  102                                             
CONECT   42   44   40   43  103                                             
CONECT   43   42  104                                                       
CONECT   44   42   46   45  105                                             
CONECT   45   44  106                                                       
CONECT   46   44   38   47  107                                             
CONECT   47   46  108                                                       
CONECT   48   36    2   49  109                                             
CONECT   49   50   48                                                       
CONECT   50   59   51   49  110                                             
CONECT   51   52   50                                                       
CONECT   52   55   51   53  111                                             
CONECT   53   54   52  112  113                                             
CONECT   54   53  114                                                       
CONECT   55   57   52   56  115                                             
CONECT   56   55  116                                                       
CONECT   57   59   55   58  117                                             
CONECT   58   57  118                                                       
CONECT   59   50   57   60  119                                             
CONECT   60   59  120                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    4                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   28                                                            
CONECT   90   30                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   38                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   50                                                            
CONECT  111   52                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
CONECT  117   57                                                            
CONECT  118   58                                                            
CONECT  119   59                                                            
CONECT  120   60                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  254    0
END
Download

3D PDB for NP0043383 (urginin C)

Download
SMILES for NP0043383 (urginin C)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])C([H])=C4C([H])([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])OC(=O)C([H])=C7[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])=O)C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Download
INCHI for NP0043383 (urginin C)
InChI=1S/C42H60O18/c1-18-28(46)30(48)32(50)37(55-18)60-36-34(52)39(56-19(2)35(36)59-38-33(51)31(49)29(47)26(15-43)58-38)57-22-8-12-41(17-44)21(14-22)5-6-25-24(41)9-11-40(3)23(10-13-42(25,40)53)20-4-7-27(45)54-16-20/h4,7,14,16-19,22-26,28-39,43,46-53H,5-6,8-13,15H2,1-3H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC42H60O18
Average Mass852.9240 Da
Monoisotopic Mass852.37797 Da
IUPAC Name(1S,2S,5S,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde
Traditional Name(1S,2S,5S,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])C([H])=C4C([H])([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])OC(=O)C([H])=C7[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])=O)C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C42H60O18/c1-18-28(46)30(48)32(50)37(55-18)60-36-34(52)39(56-19(2)35(36)59-38-33(51)31(49)29(47)26(15-43)58-38)57-22-8-12-41(17-44)21(14-22)5-6-25-24(41)9-11-40(3)23(10-13-42(25,40)53)20-4-7-27(45)54-16-20/h4,7,14,16-19,22-26,28-39,43,46-53H,5-6,8-13,15H2,1-3H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-/m0/s1
InChI KeyYLZRFBHMEILVSF-RESWNAECSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Urginea depressaJEOL database
    • Dai, Y., et al, J. Nat. Prod. 76, 865 (2013)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid lactones  
Direct ParentBufanolides and derivatives  
Alternative Parents
Substituents
  • Bufanolide-skeleton
    • 

  • Steroidal glycoside
    • 

  • 19-oxosteroid
    • 

  • 14-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Oxosteroid
    • 

  • Delta-4-steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aldehyde
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP-0.35ALOGPS
logP-1.2ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)11.78ChemAxon
pKa (Strongest Basic)0.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area280.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity204.13 m³·mol⁻¹ChemAxon
Polarizability88.12 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30811314  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71713251  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Dai, Y., et al. (2013). Dai, Y., et al, J. Nat. Prod. 76, 865 (2013). J. Nat. Prod..