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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:13:49 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035274

Secondary Accession Numbers

HMDB35274

Metabolite Identification

Common Name

Momodicaursenol

Description

Momodicaursenol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Momodicaursenol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241209502D          

 31 35  0  0  0  0            999 V2000
   -2.4976   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7864    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4976    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3610   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  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
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END

HMDB0035274
     RDKit          3D
Momodicaursenol
 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.5015    2.3438   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    1.2388    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2369    1.4637    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv0541 02241209502D          

 31 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035274

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19,22-24,31H,10-18H2,1-8H3

> <INCHI_KEY>
LGVXVLHBYPSFGC-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.091366978390695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,14,14a,14b-octadecahydropicen-3-ol

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
6.940875504666668

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943329155888

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782721456

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.56419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,14,14a-dodecahydro-1H-picen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035274
     RDKit          3D
Momodicaursenol
 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.5015    2.3438   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    1.2388    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.3481    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    0.4584   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    1.6468   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    1.8760   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.6914   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.8032   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    1.8212   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    1.4637    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.9220    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.4570    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    1.4448    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -0.4182    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -1.8858    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -0.0389   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.4796   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -1.5427   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.8020   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.6052   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -0.9603   -2.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -0.7724   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -1.4438   -1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -1.7172    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.0095    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -0.8344    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -0.4023    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -1.2099    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -0.0777    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    1.1929    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    1.4330   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    2.3596   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    3.3451   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    2.1011   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    2.4738    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.4443   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    2.6434   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.9070   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    1.3796   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    2.4371   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    2.5568   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    2.5559    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.2347    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    1.7231    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.1156    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -0.2219    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.5443    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.3492    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -1.7839    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -2.4226   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -0.4944   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -0.5610   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    1.0169   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.8862    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -1.2478   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -2.4771   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -1.9363    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -2.7420   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -1.0001   -3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -1.9332   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.1218   -3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.9554   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -1.3375   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -2.5391   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -2.7185    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.2495    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -2.7373    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.5959    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.9948    3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.6715    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -0.6095    3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.6283    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -2.0581    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965    0.0950    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888   -0.4038    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    2.0615    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    2.5038   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.0166    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031    0.8770   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.662  -1.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.662  -3.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.327  -3.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.994  -3.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.994  -1.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.327  -0.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.659  -3.942   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.674  -3.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.674  -1.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.659  -0.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.004  -0.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.004   0.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.674   1.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.659   0.679   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.335  -1.623   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.662  -0.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.662   0.679   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.335   1.443   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.987   1.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.987   2.974   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.662   3.736   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.335   2.974   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.999   3.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.662   5.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.000  -0.092   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.004  -2.401   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.674  -0.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.994  -0.082   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.000  -3.942   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.099  -5.280   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.555  -5.280   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   30   31                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   26                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   25                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   18   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   17                                                            
CONECT   26   11                                                            
CONECT   27    9                                                            
CONECT   28    5                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0035274
HETATM    1  C1  UNL     1      -3.501   2.344  -0.864  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.776   1.239   0.106  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.838   0.348   0.355  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.517   0.458  -0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.994   1.647  -0.360  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.301   1.876  -1.008  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.174   0.691  -1.243  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.448   0.803  -0.433  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.362   1.821  -1.147  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.237   1.464   0.938  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.156   0.922   1.980  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.500   0.457   1.583  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.487   1.445   1.546  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.519  -0.418   0.329  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.831  -1.886   0.717  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.565  -0.039  -0.641  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.110  -0.480  -0.133  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.817  -1.543  -1.170  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.313  -1.802  -0.932  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.497  -0.605  -1.387  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.316  -0.960  -2.892  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.880  -0.772  -0.813  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.836  -1.444  -1.774  1.00  0.00           C  
HETATM   24  C23 UNL     1      -0.855  -1.717   0.402  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.243  -2.009   0.893  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.073  -0.834   1.277  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.795  -0.402   2.685  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.536  -1.210   1.150  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.429  -0.078   1.468  1.00  0.00           C  
HETATM   30  C29 UNL     1      -5.096   1.193   0.801  1.00  0.00           C  
HETATM   31  C30 UNL     1      -6.161   1.433  -0.281  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.516   2.360  -1.420  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.498   3.345  -0.454  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.865   2.101  -1.708  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.468   2.474   0.115  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.026   2.444  -1.954  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.900   2.643  -0.450  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.567   0.907  -2.306  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.877   1.380  -2.001  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.937   2.437  -0.471  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.635   2.557  -1.620  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.377   2.556   0.912  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.213   1.235   1.228  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.319   1.723   2.762  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.632   0.116   2.575  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.852  -0.222   2.421  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.982   1.544   2.373  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.959  -2.349   1.189  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.667  -1.784   1.464  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.244  -2.423  -0.142  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.314  -0.494  -1.629  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.532  -0.561  -0.358  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.846   1.017  -0.688  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.603  -0.886   0.812  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.040  -1.248  -2.190  1.00  0.00           H  
HETATM   56  H25 UNL     1       3.324  -2.477  -0.849  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.291  -1.936   0.189  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.068  -2.742  -1.399  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.353  -1.000  -3.287  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.135  -1.933  -3.021  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.174  -0.122  -3.421  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.905  -0.955  -2.749  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.869  -1.337  -1.324  1.00  0.00           H  
HETATM   64  H33 UNL     1      -1.674  -2.539  -1.829  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.463  -2.719   0.085  1.00  0.00           H  
HETATM   66  H35 UNL     1      -0.312  -1.249   1.224  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.780  -2.737   0.244  1.00  0.00           H  
HETATM   68  H37 UNL     1      -2.086  -2.596   1.851  1.00  0.00           H  
HETATM   69  H38 UNL     1      -1.922  -0.995   3.091  1.00  0.00           H  
HETATM   70  H39 UNL     1      -2.458   0.671   2.750  1.00  0.00           H  
HETATM   71  H40 UNL     1      -3.642  -0.609   3.372  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.744  -1.628   0.144  1.00  0.00           H  
HETATM   73  H42 UNL     1      -4.697  -2.058   1.862  1.00  0.00           H  
HETATM   74  H43 UNL     1      -5.397   0.095   2.584  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.489  -0.404   1.281  1.00  0.00           H  
HETATM   76  H45 UNL     1      -5.215   2.061   1.493  1.00  0.00           H  
HETATM   77  H46 UNL     1      -6.315   2.504  -0.450  1.00  0.00           H  
HETATM   78  H47 UNL     1      -7.136   1.017   0.072  1.00  0.00           H  
HETATM   79  H48 UNL     1      -5.903   0.877  -1.204  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4   26
CONECT    4    5    5   22
CONECT    5    6   35
CONECT    6    7   36   37
CONECT    7    8   20   38
CONECT    8    9   10   17
CONECT    9   39   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   14   46
CONECT   13   47
CONECT   14   15   16   17
CONECT   15   48   49   50
CONECT   16   51   52   53
CONECT   17   18   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   22
CONECT   21   59   60   61
CONECT   22   23   24
CONECT   23   62   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28
CONECT   27   69   70   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   76
CONECT   31   77   78   79
END

HMDB0035274
     RDKit          3D
Momodicaursenol
 79 83  0  0  0  0  0  0  0  0999 V2000
   -3.5015    2.3438   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    1.2388    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.3481    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    0.4584   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    1.6468   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015    1.8760   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.6914   -1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    0.8032   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    1.8212   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    1.4637    0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.9220    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.4570    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    1.4448    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -0.4182    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313   -1.8858    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651   -0.0389   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.4796   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -1.5427   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.8020   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.6052   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -0.9603   -2.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -0.7724   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -1.4438   -1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -1.7172    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.0095    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730   -0.8344    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -0.4023    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -1.2099    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286   -0.0777    1.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    1.1929    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    1.4330   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    2.3596   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    3.3451   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    2.1011   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    2.4738    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.4443   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    2.6434   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.9070   -2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    1.3796   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    2.4371   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    2.5568   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    2.5559    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.2347    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    1.7231    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.1156    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521   -0.2219    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.5443    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.3492    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -1.7839    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -2.4226   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -0.4944   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -0.5610   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    1.0169   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.8862    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -1.2478   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -2.4771   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -1.9363    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -2.7420   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -1.0001   -3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -1.9332   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.1218   -3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -0.9554   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -1.3375   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -2.5391   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -2.7185    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -1.2495    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -2.7373    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -2.5959    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -0.9948    3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.6715    2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -0.6095    3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -1.6283    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -2.0581    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965    0.0950    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888   -0.4038    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    2.0615    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151    2.5038   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363    1.0166    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9031    0.8770   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 26  3  1  0
 22  4  1  0
 20  7  1  0
 17  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Momordicaursenol	HMDB

Chemical Formula

C₃₀H₄₈O

Average Molecular Weight

424.7015

Monoisotopic Molecular Weight

424.370516158

IUPAC Name

4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,14,14a,14b-octadecahydropicen-3-ol

Traditional Name

4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,14,14a-dodecahydro-1H-picen-3-ol

CAS Registry Number

239116-64-4

SMILES

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2=C1C

InChI Identifier

InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19,22-24,31H,10-18H2,1-8H3

InChI Key

LGVXVLHBYPSFGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035274)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035274)

Source

Endogenous

Endogenous (HMDB: HMDB0035274)

Plant

Plant (HMDB: HMDB0035274)

Animal

Animal (HMDB: HMDB0035274)

Exogenous

Food

Food (HMDB: HMDB0035274)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035274)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035274)

Cellular process

Cell signaling (HMDB: HMDB0035274)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035274)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035274)

Nutrient

Nutrient (HMDB: HMDB0035274)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035274)

Emulsifier (HMDB: HMDB0035274)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00052 g/L	ALOGPS
logP	7.51	ALOGPS
logP	6.94	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.56 m³·mol⁻¹	ChemAxon
Polarizability	53.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.012	31661259
DarkChem	[M-H]-	196.421	31661259
DeepCCS	[M-2H]-	243.491	30932474
DeepCCS	[M+Na]+	218.72	30932474
AllCCS	[M+H]+	213.1	32859911
AllCCS	[M+H-H2O]+	211.2	32859911
AllCCS	[M+NH4]+	214.8	32859911
AllCCS	[M+Na]+	215.3	32859911
AllCCS	[M-H]-	211.7	32859911
AllCCS	[M+Na-2H]-	213.4	32859911
AllCCS	[M+HCOO]-	215.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momodicaursenol	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2=C1C	3541.8	Standard polar	33892256
Momodicaursenol	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2=C1C	3425.0	Standard non polar	33892256
Momodicaursenol	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2=C1C	3415.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momodicaursenol,1TMS,isomer #1	CC1=C2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1C	3360.1	Semi standard non polar	33892256
Momodicaursenol,1TBDMS,isomer #1	CC1=C2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1C	3574.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Momodicaursenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-0019600000-20efc86b3187f3583112	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momodicaursenol GC-MS (1 TMS) - 70eV, Positive	splash10-00lr-0010900000-7f60e4a814c96f4a2fd6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momodicaursenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 10V, Positive-QTOF	splash10-0a6r-0001900000-7c8be1b0a25ac1ba00f5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 20V, Positive-QTOF	splash10-0pdi-3696800000-0741b7ea0093714d7bbc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 40V, Positive-QTOF	splash10-05mk-3986100000-b39796a78858bdcf4f39	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 10V, Negative-QTOF	splash10-00di-0000900000-771ecc4c3b6226c17eab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 20V, Negative-QTOF	splash10-00di-0000900000-f9cb41ae64aecadc2a7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 40V, Negative-QTOF	splash10-052f-1009500000-20eaf4f8e975229e0324	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 10V, Positive-QTOF	splash10-004i-0001900000-30e0ee8a03413c194f02	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 20V, Positive-QTOF	splash10-0fi9-0490300000-a2ee7030e95dd48354e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 40V, Positive-QTOF	splash10-059i-1940000000-eab07215813f76400dac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 10V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 20V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momodicaursenol 40V, Negative-QTOF	splash10-00di-0000900000-34cb4e809cc43792584c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013936

KNApSAcK ID

C00057279

Chemspider ID

35013893

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751695

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Momodicaursenol (HMDB0035274)

MOL for HMDB0035274 (Momodicaursenol)

3D MOL for HMDB0035274 (Momodicaursenol)

3D SDF for HMDB0035274 (Momodicaursenol)

3D-SDF for HMDB0035274 (Momodicaursenol)

PDB for HMDB0035274 (Momodicaursenol)

3D PDB for HMDB0035274 (Momodicaursenol)

SMILES for HMDB0035274 (Momodicaursenol)

INCHI for HMDB0035274 (Momodicaursenol)

Structure for HMDB0035274 (Momodicaursenol)

3D Structure for HMDB0035274 (Momodicaursenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra