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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001242

Secondary Accession Numbers

HMDB0006843
HMDB01242
HMDB06843

Metabolite Identification

Common Name

Obtusifoliol

Description

Obtusifoliol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, obtusifoliol is considered to be a sterol lipid molecule. Obtusifoliol is found, on average, in the highest concentration within evening primroses. Obtusifoliol has also been detected, but not quantified in, several different foods, such as common chokecherries, jicama, pepper (C. frutescens), avocado, and pecan nuts. This could make obtusifoliol a potential biomarker for the consumption of these foods. Obtusifoliol is an intermediate in the biosynthesis of cholesterol: in a reaction catalyzed by the enzyme CYP51A1 (EC 1.14.13.70, sterol 14-demethylase) (PMID: 9559662 ). CYP51A1 is a housekeeping enzyme essential for the viability of mammals, an essential step in cholesterol biosynthesis. Sterol 14-demethylation occurs in all organisms exhibiting de novo sterol biosynthesis and CYP51A1 has been conserved throughout evolution (PMID: 8797093 ).

Structure

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


  Mrv1652306302021132D          

 33 36  0  0  0  0            999 V2000
 9999.9762 9998.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1267 9997.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5519 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2644 9999.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978910000.3905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9788 9999.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7635 9999.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763510001.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049910001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192810001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210001.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510002.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337810001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210000.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10  4  1  6  0  0  0
  9  5  1  1  0  0  0
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 12  6  1  6  0  0  0
  7 11  1  0  0  0  0
 11  3  1  1  0  0  0
 17 11  1  0  0  0  0
 14 18  1  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
 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
M  END

HMDB0001242
     RDKit          3D
Obtusifoliol
 81 84  0  0  0  0  0  0  0  0999 V2000
    5.1999    1.4716    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    0.5355    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.8497   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -1.2413    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.5773   -0.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9608   -0.9442   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.1254    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6553   -0.7709    1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.1621    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.7963    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8316   -2.2453    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -0.1263    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.2651   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -1.0269   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.5275   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -0.6406   -0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2567    0.7657   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    0.4288   -0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3842    1.8977   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -0.0864   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009    0.6584   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727    0.9839   -0.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4219    2.3781   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669    0.2568    0.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7608   -1.0545    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4983    0.6557    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0835   -1.4773    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.1689   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2210   -0.4025   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -2.2404    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.6637    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.0474    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.9274    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181   -0.5132    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -2.2821    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -2.5771    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -2.9035    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3663   -1.9040   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.7354   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -2.5270   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2006    1.2142   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    2.3719   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    2.1619   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    2.4310    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.0799   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -1.1517   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.6322   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095    0.0699   -2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2261    2.5333    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    0.8562    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6099   -0.9970    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.9124    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.0880    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    1.6383    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -0.0021    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    0.3067    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    1.7191    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    0.7345   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017   -0.9673   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949   -0.1434    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3913    2.5732   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END


  Mrv1652306302021132D          

 33 36  0  0  0  0            999 V2000
 9999.9762 9998.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1267 9997.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9999.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8374 9998.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5519 9997.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9998.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.9788 9999.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7635 9999.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10001.479210001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10004.337810001.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.479210001.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  1  0  0  0
 10 12  1  0  0  0  0
 12  6  1  6  0  0  0
  7 11  1  0  0  0  0
 11  3  1  1  0  0  0
 17 11  1  0  0  0  0
 14 18  1  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
 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 18 20  1  0  0  0  0
 20  1  1  6  0  0  0
 15 19  1  0  0  0  0
 19  2  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0001242

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
MMNYKQIDRZNIKT-VSADUBDNSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.99342550730277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
7.6736244376666685

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607023405

> <JCHEM_PKA_STRONGEST_BASIC>
-1.067900568879626

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
133.62269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0001242
     RDKit          3D
Obtusifoliol
 81 84  0  0  0  0  0  0  0  0999 V2000
    5.1999    1.4716    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    0.5355    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.8497   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -1.2413    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.5773   -0.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9608   -0.9442   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.1254    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6553   -0.7709    1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.1621    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.7963    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8316   -2.2453    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -0.1263    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.2651   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -1.0269   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.5275   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -0.6406   -0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2567    0.7657   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    0.4288   -0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3842    1.8977   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -0.0864   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009    0.6584   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727    0.9839   -0.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4219    2.3781   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669    0.2568    0.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7608   -1.0545    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    0.0240    0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9934    0.6448    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.6557    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.9020   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933    0.0089   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.3178   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927    1.3991    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    2.4666    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -1.4773    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.1689   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.0640    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -2.3504    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.5095   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.5754   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -2.0283   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -0.4025   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -2.2404    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.6637    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.0474    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.9274    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181   -0.5132    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -2.2821    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -2.5771    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -2.9035    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -0.4064   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.9040   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.7354   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -2.5270   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.4760    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    0.8815   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    1.2142   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    2.3719   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    2.1619   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    2.4310    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.0799   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -1.1517   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.6322   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095    0.0699   -2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4508    0.7126   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261    2.5333    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    0.8562    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825   -1.2811   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6099   -0.9970    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.9124    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.0880    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    1.6383    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -0.0021    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    0.3067    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    1.7191    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    0.7345   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017   -0.9673   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949   -0.1434    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670    0.4927   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209    3.0679   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    2.5700    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.5732   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 13 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 16  7  1  0
 26 18  1  0
 16 10  1  0
 28 12  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 24 66  1  1
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  1
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 30-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-20         0                                  
HETATM    1  C   UNK     0    8666.6228664.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6228668.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.6338666.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8661.3038661.210   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8658.6368662.754   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0    8662.6338661.985   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8661.3028665.841   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9688665.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8659.9688663.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.3028662.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.6308665.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.6308663.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9648662.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2978663.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.2948668.166   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9608667.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.9608665.856   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.2948665.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6278667.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6278665.856   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0928665.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9978666.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0928667.872   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0928669.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4288670.178   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.7608670.178   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.7608669.412   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.0968670.178   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4328669.412   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8672.0968671.718   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8674.7648670.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8673.4328667.872   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0    8669.4288668.638   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   19                                                            
CONECT    3   11                                                            
CONECT    4   10                                                            
CONECT    5    9                                                            
CONECT    6   12                                                            
CONECT    7    8   11                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    5                                                  
CONECT   10    9    4   12                                                  
CONECT   11   12    7    3   17                                             
CONECT   12   11   13   10    6                                             
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   19                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   11                                                  
CONECT   18   17   14   20                                                  
CONECT   19   20   23   15    2                                             
CONECT   20   19   21   18    1                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   33   19   22                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   31   32                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0001242
HETATM    1  C1  UNL     1       5.200   1.472   0.800  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.790   0.535   0.091  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.361  -0.850  -0.110  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.018  -1.241   0.341  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.852  -0.577  -0.348  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.961  -0.944  -1.818  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.605  -1.125   0.288  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.655  -0.771   1.761  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.281  -0.162   2.082  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.567  -0.796   1.040  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.832  -2.245   1.352  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.839  -0.126   0.758  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.346  -0.265  -0.476  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.711  -1.027  -1.563  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.344  -1.528  -1.245  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.316  -0.641  -0.214  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.257   0.766  -0.673  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.657   0.429  -0.703  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.384   1.898  -0.754  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.337  -0.086  -1.947  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.601   0.658  -2.169  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.373   0.984  -0.938  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.422   2.378  -0.700  1.00  0.00           O  
HETATM   24  C23 UNL     1      -5.967   0.257   0.287  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.761  -1.054   0.352  1.00  0.00           C  
HETATM   26  C25 UNL     1      -4.522   0.024   0.475  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.993   0.645   1.748  1.00  0.00           C  
HETATM   28  C27 UNL     1      -2.498   0.656   1.816  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.073   0.902  -0.621  1.00  0.00           C  
HETATM   30  C29 UNL     1       8.193   0.009  -0.179  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.478   2.318  -0.402  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.293   1.399   1.367  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.667   2.467   0.838  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.083  -1.477   0.505  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.604  -1.169  -1.155  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.980  -1.064   1.459  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.938  -2.350   0.259  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.938   0.509  -0.201  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.948  -0.575  -2.163  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.945  -2.028  -1.914  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.221  -0.402  -2.443  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.648  -2.240   0.144  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.779  -1.664   2.372  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.373   0.047   1.980  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.300   0.927   2.000  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.018  -0.513   3.090  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.072  -2.282   2.455  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.761  -2.577   0.851  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.030  -2.903   1.203  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.700  -0.406  -2.507  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.366  -1.904  -1.846  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.263  -1.735  -2.123  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.480  -2.527  -0.734  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.171   1.476   0.094  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.443   0.881  -1.553  1.00  0.00           H  
HETATM   56  H25 UNL     1       1.201   1.214  -0.993  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.792   2.372  -1.694  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.307   2.162  -0.754  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.808   2.431   0.147  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.678   0.080  -2.835  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.541  -1.152  -1.819  1.00  0.00           H  
HETATM   62  H31 UNL     1      -5.401   1.632  -2.706  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.210   0.070  -2.917  1.00  0.00           H  
HETATM   64  H33 UNL     1      -7.451   0.713  -1.149  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.226   2.533   0.255  1.00  0.00           H  
HETATM   66  H35 UNL     1      -6.335   0.856   1.172  1.00  0.00           H  
HETATM   67  H36 UNL     1      -7.182  -1.281  -0.666  1.00  0.00           H  
HETATM   68  H37 UNL     1      -7.610  -0.997   1.030  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.104  -1.912   0.590  1.00  0.00           H  
HETATM   70  H39 UNL     1      -4.355  -1.088   0.593  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.460   1.638   1.909  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.360  -0.002   2.583  1.00  0.00           H  
HETATM   73  H42 UNL     1      -2.133   0.307   2.803  1.00  0.00           H  
HETATM   74  H43 UNL     1      -2.156   1.719   1.735  1.00  0.00           H  
HETATM   75  H44 UNL     1       6.874   0.735  -1.693  1.00  0.00           H  
HETATM   76  H45 UNL     1       8.102  -0.967  -0.690  1.00  0.00           H  
HETATM   77  H46 UNL     1       8.095  -0.143   0.918  1.00  0.00           H  
HETATM   78  H47 UNL     1       9.167   0.493  -0.353  1.00  0.00           H  
HETATM   79  H48 UNL     1       6.721   3.068  -0.765  1.00  0.00           H  
HETATM   80  H49 UNL     1       7.673   2.570   0.660  1.00  0.00           H  
HETATM   81  H50 UNL     1       8.391   2.573  -1.008  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3   29
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39   40   41
CONECT    7    8   16   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   12   16
CONECT   11   47   48   49
CONECT   12   13   13   28
CONECT   13   14   18
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17
CONECT   17   54   55   56
CONECT   18   19   20   26
CONECT   19   57   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67   68   69
CONECT   26   27   70
CONECT   27   28   71   72
CONECT   28   73   74
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0001242
     RDKit          3D
Obtusifoliol
 81 84  0  0  0  0  0  0  0  0999 V2000
    5.1999    1.4716    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    0.5355    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.8497   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -1.2413    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.5773   -0.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9608   -0.9442   -1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.1254    0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6553   -0.7709    1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -0.1621    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.7963    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8316   -2.2453    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -0.1263    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.2651   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -1.0269   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.5275   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -0.6406   -0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2567    0.7657   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571    0.4288   -0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3842    1.8977   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -0.0864   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6009    0.6584   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3727    0.9839   -0.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4219    2.3781   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9669    0.2568    0.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7608   -1.0545    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    0.0240    0.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9934    0.6448    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    0.6557    1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    0.9020   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933    0.0089   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.3178   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2927    1.3991    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    2.4666    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835   -1.4773    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038   -1.1689   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.0640    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -2.3504    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.5095   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.5754   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -2.0283   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -0.4025   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -2.2404    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.6637    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.0474    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.9274    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181   -0.5132    3.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -2.2821    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606   -2.5771    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -2.9035    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -0.4064   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.9040   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.7354   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -2.5270   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    1.4760    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    0.8815   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    1.2142   -0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    2.3719   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    2.1619   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    2.4310    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783    0.0799   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -1.1517   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014    1.6322   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095    0.0699   -2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4508    0.7126   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261    2.5333    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    0.8562    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1825   -1.2811   -0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6099   -0.9970    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.9124    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.0880    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    1.6383    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -0.0021    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    0.3067    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    1.7191    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739    0.7345   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017   -0.9673   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949   -0.1434    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1670    0.4927   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209    3.0679   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    2.5700    0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.5732   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 13 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 16  7  1  0
 26 18  1  0
 16 10  1  0
 28 12  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 23 65  1  0
 24 66  1  1
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  1
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol	KEGG
4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol	KEGG
4a,14a-Dimethyl-5a-ergosta-8,24(28)-dien-3b-ol	Generator
4α,14α-Dimethyl-5α-ergosta-8,24(28)-dien-3β-ol	Generator
4a,14a-Dimethyl-24-methylene-5a-cholesta-8-en-3b-ol	Generator
4α,14α-Dimethyl-24-methylene-5α-cholesta-8-en-3β-ol	Generator
(+)-Obtusifoliol	HMDB
(3beta,4alpha,5alpha)-4,14-Dimethylergosta-8,24(28)-dien-3-ol	HMDB
(3β,4α,5α)-4,14-Dimethylergosta-8,24(28)-dien-3-ol	HMDB
4alpha,14alpha-Dimethyl-delta8,24(28)-ergostadien-3beta-ol	HMDB
4α,14α-Dimethyl-Δ8,24(28)-ergostadien-3β-ol	HMDB
Obtusifoliol	HMDB

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

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

Traditional Name

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

CAS Registry Number

16910-32-0

SMILES

[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C

InChI Identifier

InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1

InChI Key

MMNYKQIDRZNIKT-VSADUBDNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Ergosterols and C24-methyl derivatives (C01943 )
Ergosterols and C24-methyl derivatives (LMST01030101 )

Ontology

Not Available

Physical Properties

State

Solid

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	0.0018 g/L	ALOGPS
logP	7.25	ALOGPS
logP	7.67	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	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	5	ChemAxon
Refractivity	133.62 m³·mol⁻¹	ChemAxon
Polarizability	54.99 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	250.61	30932474
DeepCCS	[M+Na]+	225.006	30932474
AllCCS	[M+H]+	212.8	32859911
AllCCS	[M+H-H2O]+	210.9	32859911
AllCCS	[M+NH4]+	214.5	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	215.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.57 minutes	32390414
Predicted by Siyang on May 30, 2022	28.8396 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3528.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	900.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	340.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	354.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	663.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1246.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1270.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2256.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	748.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2266.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	856.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	629.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	357.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	873.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Obtusifoliol	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C	2840.1	Standard polar	33892256
Obtusifoliol	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C	3309.4	Standard non polar	33892256
Obtusifoliol	[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C	3276.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Obtusifoliol,1TMS,isomer #1	C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H]1CC3)C(C)C	3350.7	Semi standard non polar	33892256
Obtusifoliol,1TBDMS,isomer #1	C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1CC3)C(C)C	3570.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Obtusifoliol GC-MS (1 TMS)	splash10-0a5c-4910000000-dad41d67ee45a726de74	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Obtusifoliol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Obtusifoliol 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 - Obtusifoliol 10V, Positive-QTOF	splash10-056r-1003900000-3974cb418cf053c4e328	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 20V, Positive-QTOF	splash10-0560-7139400000-dfd6daa4b47fe2be34cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 40V, Positive-QTOF	splash10-00lr-9187100000-7ee2f7d49200d2ca6ea2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 10V, Negative-QTOF	splash10-004i-0000900000-e7093af21e32d5894880	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 20V, Negative-QTOF	splash10-004i-0000900000-8428ae6beee69ce08d96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 40V, Negative-QTOF	splash10-0a4i-3009700000-ae79d303adb71352d425	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 20V, Negative-QTOF	splash10-004i-0000900000-da03ad21be78071c2fd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 40V, Negative-QTOF	splash10-00fr-1005900000-ddc6e9faaf47d2ff6736	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 10V, Positive-QTOF	splash10-001i-9138200000-b48da05273d106ecd79a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 20V, Positive-QTOF	splash10-053r-9211000000-c7a30944f787b77be55c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Obtusifoliol 40V, Positive-QTOF	splash10-001l-9431000000-fc81973855911f7a5782	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6102

PubChem Compound

65252

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

Aoyama Y, Noshiro M, Gotoh O, Imaoka S, Funae Y, Kurosawa N, Horiuchi T, Yoshida Y: Sterol 14-demethylase P450 (P45014DM*) is one of the most ancient and conserved P450 species. J Biochem. 1996 May;119(5):926-33. [PubMed:8797093 ]
Lamb DC, Kelly DE, Kelly SL: Molecular diversity of sterol 14alpha-demethylase substrates in plants, fungi and humans. FEBS Lett. 1998 Mar 27;425(2):263-5. [PubMed:9559662 ]

Enzymes

Enzyme Details

1. Lanosterol 14-alpha demethylase

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes C14-demethylation of lanosterol; it transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol.
Gene Name:: CYP51A1
Uniprot ID:: Q16850
Molecular weight:: 57277.81

Reactions

Obtusifoliol + Oxygen + NADPH → delta8,14-Sterol + Formic acid + NADP + Water	details
Obtusifoliol + Oxygen + NADPH + Hydrogen Ion → delta8,14-Sterol + Formic acid + NADP + Water	details

Showing metabocard for Obtusifoliol (HMDB0001242)

MOL for HMDB0001242 (Obtusifoliol)

3D MOL for HMDB0001242 (Obtusifoliol)

3D SDF for HMDB0001242 (Obtusifoliol)

3D-SDF for HMDB0001242 (Obtusifoliol)

PDB for HMDB0001242 (Obtusifoliol)

3D PDB for HMDB0001242 (Obtusifoliol)

SMILES for HMDB0001242 (Obtusifoliol)

INCHI for HMDB0001242 (Obtusifoliol)

Structure for HMDB0001242 (Obtusifoliol)

3D Structure for HMDB0001242 (Obtusifoliol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions