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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:30:43 UTC

Update Date

2021-09-24 06:30:43 UTC

HMDB ID

HMDB0304022

Secondary Accession Numbers

None

Metabolite Identification

Common Name

14-hydroxylanosterol

Description

Obtusifoliol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Obtusifoliol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv1652306222023582D          

 32 35  0  0  0  0            999 V2000
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -2.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
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 21  3  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
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 24 23  2  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 19  1  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0304022
     RDKit          3D
14-hydroxylanosterol
 82 85  0  0  0  0  0  0  0  0999 V2000
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 32 81  1  0
 32 82  1  0
M  END

  Mrv1652306222023582D          

 32 35  0  0  0  0            999 V2000
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 19  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304022

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(CO)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,21-22,25-26,31-32H,8,10-19H2,1-7H3

> <INCHI_KEY>
DWVYYKFZEDMMPU-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97039838129607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
6.425901364333334

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.553786825956404

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.42512014654234

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5331720632377376

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
136.3194

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304022
     RDKit          3D
14-hydroxylanosterol
 82 85  0  0  0  0  0  0  0  0999 V2000
    8.9853    0.4432    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    0.0889   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    0.5526   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.6375    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -1.0018   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -0.4258   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -0.6749   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -0.0586   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.0003    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -0.5865    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.5370    2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.8503    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -2.3176    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -3.0483    0.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.3518    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.4284   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.6442   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.4954   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -0.0523   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    1.4084   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.2738   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -0.2648   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320   -1.4271    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -1.2420    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    0.0774    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730    0.0492    2.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    1.2641    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424    2.2477    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330    2.0224   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    0.9634    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.7978    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    0.1552    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    1.3605    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083   -0.4140    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.6376    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522    1.1802   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084   -0.3280   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    1.1282   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -0.9676    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -2.1088   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -0.6590   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    0.6656    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.9079    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -1.7515   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -0.6450   -2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9924   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.0381   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    1.0380    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -0.0086    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -1.6344    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.2755    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    0.4743    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -2.6252   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -2.7167    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -3.3739   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -1.5853   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.1575   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -1.4485   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.2781   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    1.6103   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.0272   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    1.7508    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.3501   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -1.2206   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.5784   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -1.6318    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -2.3409   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0149   -2.0151    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -1.5618   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040    0.2383    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297    0.6695    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521    1.7360    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    2.6492    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    3.1070    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2396    2.9860   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    2.3426   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4750    1.4660   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    1.8343   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    0.1794    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.8046    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -0.7068    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    0.8850    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.618   4.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.245  -4.466   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   10                                                       
CONECT    9    8   20                                                       
CONECT   10    8   21                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13   17   23                                                       
CONECT   14   18   22                                                       
CONECT   15   16   26                                                       
CONECT   16   15   28                                                       
CONECT   17   13   29                                                       
CONECT   18   14   30                                                       
CONECT   19   30   31                                                       
CONECT   20    1    2    9                                                  
CONECT   21    3   10   22                                                  
CONECT   22   14   21   29                                                  
CONECT   23   13   24   28                                                  
CONECT   24   11   23   30                                                  
CONECT   25   12   27   28                                                  
CONECT   26   15   27   32                                                  
CONECT   27    4    5   25   26                                             
CONECT   28    6   16   23   25                                             
CONECT   29    7   17   22   30                                             
CONECT   30   18   19   24   29                                             
CONECT   31   19                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0304022
HETATM    1  C1  UNL     1       8.985   0.443   0.537  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.839   0.089  -0.319  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.792   0.553  -1.736  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.852  -0.638   0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.675  -1.002  -0.716  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.485  -0.426  -0.054  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.157  -0.675  -0.753  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.228  -0.059  -2.102  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.145   0.000   0.119  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.187  -0.587   1.542  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.766  -0.537   2.041  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.013  -0.850   0.813  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.096  -2.318   0.615  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.035  -3.048   0.483  1.00  0.00           O  
HETATM   15  C14 UNL     1      -1.398  -0.352   0.791  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.956  -0.428  -0.413  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.205  -0.644  -1.670  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.278  -0.495  -1.556  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.731  -0.052  -0.219  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.228   1.408  -0.115  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.453  -0.274  -0.443  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.902  -0.265  -1.862  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.132  -1.427   0.252  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.604  -1.242   0.271  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.114   0.077   0.673  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.473   0.049   2.043  1.00  0.00           O  
HETATM   27  C25 UNL     1      -5.274   1.264   0.360  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.442   2.248   1.533  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.733   2.022  -0.860  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.779   0.963   0.325  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.372   0.798   1.767  1.00  0.00           C  
HETATM   32  C30 UNL     1      -2.060   0.155   1.992  1.00  0.00           C  
HETATM   33  H1  UNL     1       9.450   1.360   0.131  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.708  -0.414   0.568  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.701   0.638   1.595  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.652   1.180  -2.000  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.808  -0.328  -2.438  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.881   1.128  -1.967  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.898  -0.968   1.190  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.553  -2.109  -0.743  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.931  -0.659  -1.711  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.589   0.666   0.169  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.397  -0.908   0.953  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.049  -1.752  -0.855  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.729  -0.645  -2.904  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.864   0.992  -2.134  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.288   0.038  -2.489  1.00  0.00           H  
HETATM   48  H16 UNL     1       2.568   1.038   0.270  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.877  -0.009   2.201  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.557  -1.634   1.439  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.626  -1.276   2.858  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.609   0.474   2.462  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.802  -2.625  -0.186  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.612  -2.717   1.547  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.170  -3.374  -0.425  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.516  -1.585  -2.192  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.567   0.158  -2.386  1.00  0.00           H  
HETATM   58  H26 UNL     1       0.723  -1.448  -1.909  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.640   0.278  -2.295  1.00  0.00           H  
HETATM   60  H28 UNL     1      -0.644   1.610  -0.719  1.00  0.00           H  
HETATM   61  H29 UNL     1       1.051   2.027  -0.588  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.201   1.751   0.928  1.00  0.00           H  
HETATM   63  H31 UNL     1      -5.004  -0.350  -1.981  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.512  -1.221  -2.326  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.559   0.578  -2.466  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.766  -1.632   1.255  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.908  -2.341  -0.364  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.015  -2.015   0.988  1.00  0.00           H  
HETATM   69  H37 UNL     1      -6.050  -1.562  -0.718  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.104   0.238   0.147  1.00  0.00           H  
HETATM   71  H39 UNL     1      -7.230   0.670   2.196  1.00  0.00           H  
HETATM   72  H40 UNL     1      -5.452   1.736   2.500  1.00  0.00           H  
HETATM   73  H41 UNL     1      -6.489   2.649   1.395  1.00  0.00           H  
HETATM   74  H42 UNL     1      -4.781   3.107   1.447  1.00  0.00           H  
HETATM   75  H43 UNL     1      -6.240   2.986  -0.608  1.00  0.00           H  
HETATM   76  H44 UNL     1      -4.841   2.343  -1.475  1.00  0.00           H  
HETATM   77  H45 UNL     1      -6.475   1.466  -1.467  1.00  0.00           H  
HETATM   78  H46 UNL     1      -3.277   1.834  -0.136  1.00  0.00           H  
HETATM   79  H47 UNL     1      -4.154   0.179   2.294  1.00  0.00           H  
HETATM   80  H48 UNL     1      -3.430   1.805   2.243  1.00  0.00           H  
HETATM   81  H49 UNL     1      -2.110  -0.707   2.723  1.00  0.00           H  
HETATM   82  H50 UNL     1      -1.388   0.885   2.489  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4    4
CONECT    3   36   37   38
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   19   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   15   19
CONECT   13   14   53   54
CONECT   14   55
CONECT   15   16   16   32
CONECT   16   17   21
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20
CONECT   20   60   61   62
CONECT   21   22   23   30
CONECT   22   63   64   65
CONECT   23   24   66   67
CONECT   24   25   68   69
CONECT   25   26   27   70
CONECT   26   71
CONECT   27   28   29   30
CONECT   28   72   73   74
CONECT   29   75   76   77
CONECT   30   31   78
CONECT   31   32   79   80
CONECT   32   81   82
END

HMDB0304022
     RDKit          3D
14-hydroxylanosterol
 82 85  0  0  0  0  0  0  0  0999 V2000
    8.9853    0.4432    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    0.0889   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    0.5526   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.6375    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -1.0018   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -0.4258   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -0.6749   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -0.0586   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.0003    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -0.5865    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.5370    2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.8503    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -2.3176    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -3.0483    0.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.3518    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -0.4284   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.6442   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.4954   -1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -0.0523   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    1.4084   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.2738   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -0.2648   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320   -1.4271    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -1.2420    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    0.0774    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730    0.0492    2.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    1.2641    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424    2.2477    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330    2.0224   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    0.9634    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.7978    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599    0.1552    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    1.3605    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083   -0.4140    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.6376    1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522    1.1802   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084   -0.3280   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    1.1282   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -0.9676    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -2.1088   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315   -0.6590   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    0.6656    0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.9079    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -1.7515   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -0.6450   -2.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9924   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.0381   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    1.0380    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -0.0086    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -1.6344    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.2755    2.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    0.4743    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -2.6252   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -2.7167    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -3.3739   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -1.5853   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.1575   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -1.4485   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.2781   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    1.6103   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.0272   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    1.7508    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -0.3501   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -1.2206   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.5784   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -1.6318    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -2.3409   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0149   -2.0151    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -1.5618   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040    0.2383    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297    0.6695    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521    1.7360    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895    2.6492    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    3.1070    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2396    2.9860   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    2.3426   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4750    1.4660   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    1.8343   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536    0.1794    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.8046    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -0.7068    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    0.8850    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 19  9  1  0
 30 21  1  0
 19 12  1  0
 32 15  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4-Dimethyl-14a-hydroxymethyl-5a-cholesta-8,24-dien-3b-ol	HMDB
4,4-Dimethyl-14alpha-hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol	HMDB

Chemical Formula

C₃₀H₅₀O₂

Average Molecular Weight

442.7168

Monoisotopic Molecular Weight

442.381080844

IUPAC Name

11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)C)C1CCC2(CO)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C30H50O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,21-22,25-26,31-32H,8,10-19H2,1-7H3

InChI Key

DWVYYKFZEDMMPU-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
Hydroxysteroid
3-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a 3-β-hydroxysterol (CPD-4568 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0304022)

Source

Endogenous

Endogenous (HMDB: HMDB0304022)

Plant

Animal

Animal (HMDB: HMDB0304022)

Exogenous

Food

Food (HMDB: HMDB0304022)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0304022)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0304022)

Lipid metabolism pathway (HMDB: HMDB0304022)

Cellular process

Cell signaling (HMDB: HMDB0304022)

Biochemical process

Lipid transport (HMDB: HMDB0304022)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0304022)

Molecular messenger

Hormone (HMDB: HMDB0304022)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0304022)

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
logP	6.54	ALOGPS
logP	6.43	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.32 m³·mol⁻¹	ChemAxon
Polarizability	55.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	214.328	32859911
AllCCS	[M+H-H2O]+	212.549	32859911
AllCCS	[M+Na]+	216.427	32859911
AllCCS	[M+NH4]+	215.961	32859911
AllCCS	[M-H]-	213.44	32859911
AllCCS	[M+Na-2H]-	215.814	32859911
AllCCS	[M+HCOO]-	218.578	32859911
DeepCCS	[M-2H]-	243.964	30932474
DeepCCS	[M+Na]+	219.192	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 14-hydroxylanosterol GC-MS (1 TMS)	splash10-0a5c-4910000000-dad41d67ee45a726de74	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxylanosterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-1014900000-f3613a2ad5ce1cdd7e77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 14-hydroxylanosterol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3100290000-b6ca81fc81d7dac714fc	2017-10-06	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 - 14-hydroxylanosterol 10V, Positive-QTOF	splash10-004l-0001900000-6d455ee2fdccf0efa59a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 20V, Positive-QTOF	splash10-05r0-2218900000-f05f2da084e7f29ea2fa	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 40V, Positive-QTOF	splash10-014i-5429100000-24c787ad15da694c0288	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 10V, Negative-QTOF	splash10-0006-0000900000-30446d4866c57f241cbe	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 20V, Negative-QTOF	splash10-006x-0001900000-da89b55f5042a729bc34	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 40V, Negative-QTOF	splash10-0005-1009500000-ef0a5cf54c21d4762752	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 10V, Positive-QTOF	splash10-0006-4006900000-b8ad319d77e983afb840	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 20V, Positive-QTOF	splash10-0cdl-9006100000-4eb00b98ff285c5f2de9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 40V, Positive-QTOF	splash10-00kf-9227000000-2b2264d23b7fc86de5f3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 10V, Negative-QTOF	splash10-0006-0000900000-849799f7ece1fdb1b84b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 20V, Negative-QTOF	splash10-0006-0000900000-75b268393786aaa36906	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 14-hydroxylanosterol 40V, Negative-QTOF	splash10-03dv-0002900000-71f0730c90ea11015a97	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030262

KNApSAcK ID

C00007317

Chemspider ID

570838

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656449

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

Not Available

Showing metabocard for 14-hydroxylanosterol (HMDB0304022)

MOL for HMDB0304022 (14-hydroxylanosterol)

3D MOL for HMDB0304022 (14-hydroxylanosterol)

3D SDF for HMDB0304022 (14-hydroxylanosterol)

3D-SDF for HMDB0304022 (14-hydroxylanosterol)

PDB for HMDB0304022 (14-hydroxylanosterol)

3D PDB for HMDB0304022 (14-hydroxylanosterol)

SMILES for HMDB0304022 (14-hydroxylanosterol)

INCHI for HMDB0304022 (14-hydroxylanosterol)

Structure for HMDB0304022 (14-hydroxylanosterol)

3D Structure for HMDB0304022 (14-hydroxylanosterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra