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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-13 13:47:51 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006851

Secondary Accession Numbers

HMDB06851

Metabolite Identification

Common Name

delta7-Avenasterol

Description

delta7-Avenasterol, also known as 7-dehydroavenasterol or 24Z-ethylidenelathosterol, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, delta7-avenasterol is considered to be a sterol lipid molecule. delta7-Avenasterol has been detected, but not quantified in, several different foods, such as garden onions, fenugreeks, vaccinium (blueberry, cranberry, huckleberry), grapefruit/pummelo hybrids, and pulses. This could make delta7-avenasterol a potential biomarker for the consumption of these foods. delta7-Avenasterol is an intermediate in the biosynthesis of steroids. It is the fourth to last step in the synthesis of stigmasterol and is converted from 24-ethylidenelophenol. It is then converted into 5-dehydroavenasterol via the enzyme lathosterol oxidase (EC 1.14.21.6).

Structure

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

  Mrv1652306262018362D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549310000.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9999.1702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8371 9998.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8371 9997.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5516 9997.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9997.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9998.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978410000.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9783 9999.1787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7630 9998.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2478 9999.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763010000.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763010001.0837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478710001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049310001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192310001.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010002.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623710001.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623710002.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192310002.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337310001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478710000.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9  3  1  1  0  0  0
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 17 18  2  0  0  0  0
 10 15  1  0  0  0  0
 15  6  1  6  0  0  0
  7 14  1  0  0  0  0
 14  2  1  1  0  0  0
 12 13  1  0  0  0  0
 13  4  1  6  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 34  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
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  5  1  6  0  0  0
 18 20  1  0  0  0  0
 11 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END

HMDB0006851
     RDKit          3D
delta7-Avenasterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.5944    2.4749   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    1.5323   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    0.4765   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.3388   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    0.2251   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -0.6633   -0.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4574   -2.0112   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.0484   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0744    1.4467    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.8437    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    0.8082   -0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4930    0.5529    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    1.1996    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    0.9296    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.5207    0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6888    0.2783    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4665    0.2954   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -0.7165   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336   -0.6262   -0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0178   -1.9271    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.5079   -0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3974   -1.7841   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.6104   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -0.4470    0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1632   -0.6322    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3919    0.6831   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307    2.1557   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8157   -1.3571   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.2444   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    0.2461   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.6879    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.9016   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -2.6878    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.5219   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5054    2.1549   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.4207    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    2.8315    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.9748    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.9663   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.9545    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    0.1306    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    1.8247    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    1.4093   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.6219    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    1.1308    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    1.3124   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.0212    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -0.0440   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    1.3102   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -0.4813   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6868   -2.2738    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5016   -2.5321    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.6878   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -1.6438    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.5724    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    0.0868    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342   -1.0624   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635   -0.5622    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.2614    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2980   -0.0386   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7350    1.5398   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 30 78  1  0
M  END

  Mrv1652306262018362D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.8391 9997.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.4115 9997.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.978410000.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10002.192310002.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337310001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478710000.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 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 34  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
 30 33  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 20  5  1  6  0  0  0
 18 20  1  0  0  0  0
 11 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0006851

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
MCWVPSBQQXUCTB-OQTIOYDCSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.655273618026996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
7.4388973106666665

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0006851
     RDKit          3D
delta7-Avenasterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.5944    2.4749   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    1.5323   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    0.4765   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.3388   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    0.2251   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -0.6633   -0.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4574   -2.0112   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.0484   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0744    1.4467    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.8437    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    0.8082   -0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4930    0.5529    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    1.1996    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    0.9296    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.5207    0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6888    0.2783    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.3369   -0.5523 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4047   -0.6442   -0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.2954   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -0.7165   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336   -0.6262   -0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0178   -1.9271    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.5079   -0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3974   -1.7841   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.6104   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -0.4470    0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1632   -0.6322    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -0.0165   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354   -0.3579    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3919    0.6831   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307    2.1557   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3648    2.8749   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    3.4120   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    1.7648   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.4867    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -1.3571   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.2444   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    0.2461   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.6879    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.9016   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -2.6878    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.5219   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    0.1935   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    2.1549   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.4207    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    2.8315    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.9748    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.9663   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.9545    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    0.1306    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    1.8247    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    1.4093   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.6219    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    1.1308    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    1.3124   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.0212    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -0.0440   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    1.3102   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -0.4813   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -1.7207   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -2.8107   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -2.1448    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599   -1.8739    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -0.1931   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -2.2738    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -2.4585   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.5321    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.6878   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -1.6438    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.5724    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    0.0868    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342   -1.0624   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635   -0.5622    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.2614    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    0.4895    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4258    0.8504   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980   -0.0386   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7350    1.5398   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  6
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

HEADER    PROTEIN                                 26-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JUN-20         0                                  
HETATM    1  C   UNK     0    8666.6228668.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.6338665.893   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8658.6368662.029   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0    8663.9638663.589   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8666.6228663.589   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8662.6338661.257   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    8661.3028665.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.9688664.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8659.9688662.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.3028662.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.2928667.444   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.9598666.674   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9638665.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.6298664.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.6298662.808   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9638662.038   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.2978662.808   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.2978664.348   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.6268666.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6268665.134   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.0918664.658   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.9968665.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.0918667.150   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0918668.690   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4278669.460   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.7598669.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.7598668.690   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.0958669.460   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8672.0958671.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8673.4318668.690   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.4318671.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8670.7598671.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8674.7638669.460   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0    8669.4278667.920   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   14                                                            
CONECT    3    9                                                            
CONECT    4   13                                                            
CONECT    5   20                                                            
CONECT    6   15                                                            
CONECT    7    8   14                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    3                                                  
CONECT   10    9   15                                                       
CONECT   11   12   19                                                       
CONECT   12   11   13                                                       
CONECT   13   14   18   12    4                                             
CONECT   14   13   15    7    2                                             
CONECT   15   14   16   10    6                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   20                                                  
CONECT   19   20   23   11    1                                             
CONECT   20   19   21    5   18                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   24   34   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   33                                                       
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   30                                                            
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0006851
HETATM    1  C1  UNL     1      -6.594   2.475  -1.921  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.636   1.532  -1.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.851   0.476  -0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.690  -0.339  -0.124  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.396   0.225  -0.554  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.239  -0.663  -0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.457  -2.011  -0.593  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.991   0.048  -0.415  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.074   1.447   0.230  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.350   1.844   0.578  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.137   0.808  -0.088  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.493   0.553   0.321  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.069   1.200   1.302  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.469   0.930   1.719  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.225   0.521   0.497  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.689   0.278   0.764  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.410   0.337  -0.552  1.00  0.00           C  
HETATM   18  O1  UNL     1       8.405  -0.644  -0.652  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.467   0.295  -1.730  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.382  -0.717  -1.589  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.634  -0.626  -0.251  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.018  -1.927   0.467  1.00  0.00           C  
HETATM   23  C22 UNL     1       3.178  -0.508  -0.465  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.397  -1.784  -0.333  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.920  -1.610  -0.444  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.291  -0.447   0.191  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.163  -0.632   1.689  1.00  0.00           C  
HETATM   28  C27 UNL     1      -7.185  -0.016  -0.247  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.235  -0.358   1.252  1.00  0.00           C  
HETATM   30  C29 UNL     1      -8.392   0.683  -0.693  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.931   2.156  -2.938  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.365   2.875  -1.269  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.980   3.412  -2.177  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.571   1.765  -1.543  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.764  -0.487   0.981  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.816  -1.357  -0.549  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.275   1.244  -0.178  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.341   0.246  -1.658  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.306  -0.688   1.084  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.122  -1.902  -1.503  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.053  -2.688   0.075  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.567  -2.522  -0.996  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.872   0.193  -1.485  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.505   2.155  -0.519  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.684   1.421   1.149  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.552   2.832   0.104  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.489   1.975   1.660  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.045   0.966  -1.204  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.503   1.954   1.821  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.429   0.131   2.489  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.962   1.825   2.140  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.192   1.409  -0.201  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.889  -0.622   1.364  1.00  0.00           H  
HETATM   54  H24 UNL     1       7.007   1.131   1.442  1.00  0.00           H  
HETATM   55  H25 UNL     1       7.940   1.312  -0.602  1.00  0.00           H  
HETATM   56  H26 UNL     1       8.531  -1.021   0.267  1.00  0.00           H  
HETATM   57  H27 UNL     1       7.094  -0.044  -2.605  1.00  0.00           H  
HETATM   58  H28 UNL     1       6.118   1.310  -2.013  1.00  0.00           H  
HETATM   59  H29 UNL     1       4.621  -0.481  -2.373  1.00  0.00           H  
HETATM   60  H30 UNL     1       5.745  -1.721  -1.813  1.00  0.00           H  
HETATM   61  H31 UNL     1       4.521  -2.811  -0.009  1.00  0.00           H  
HETATM   62  H32 UNL     1       6.113  -2.145   0.299  1.00  0.00           H  
HETATM   63  H33 UNL     1       4.760  -1.874   1.521  1.00  0.00           H  
HETATM   64  H34 UNL     1       3.034  -0.193  -1.546  1.00  0.00           H  
HETATM   65  H35 UNL     1       2.687  -2.274   0.621  1.00  0.00           H  
HETATM   66  H36 UNL     1       2.713  -2.458  -1.151  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.502  -2.532   0.075  1.00  0.00           H  
HETATM   68  H38 UNL     1       0.608  -1.688  -1.505  1.00  0.00           H  
HETATM   69  H39 UNL     1      -0.195  -1.644   1.950  1.00  0.00           H  
HETATM   70  H40 UNL     1       1.204  -0.572   2.122  1.00  0.00           H  
HETATM   71  H41 UNL     1      -0.526   0.087   2.163  1.00  0.00           H  
HETATM   72  H42 UNL     1      -7.234  -1.062  -0.723  1.00  0.00           H  
HETATM   73  H43 UNL     1      -8.264  -0.562   1.574  1.00  0.00           H  
HETATM   74  H44 UNL     1      -6.630  -1.261   1.472  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.756   0.489   1.772  1.00  0.00           H  
HETATM   76  H46 UNL     1      -8.426   0.850  -1.776  1.00  0.00           H  
HETATM   77  H47 UNL     1      -9.298  -0.039  -0.553  1.00  0.00           H  
HETATM   78  H48 UNL     1      -8.735   1.540  -0.064  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   34
CONECT    3    4   28
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   26   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   26   48
CONECT   12   13   13   23
CONECT   13   14   49
CONECT   14   15   50   51
CONECT   15   16   21   52
CONECT   16   17   53   54
CONECT   17   18   19   55
CONECT   18   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23
CONECT   22   61   62   63
CONECT   23   24   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END

HMDB0006851
     RDKit          3D
delta7-Avenasterol
 78 81  0  0  0  0  0  0  0  0999 V2000
   -6.5944    2.4749   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6355    1.5323   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    0.4765   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6905   -0.3388   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    0.2251   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390   -0.6633   -0.0098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4574   -2.0112   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.0484   -0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0744    1.4467    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.8437    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    0.8082   -0.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4930    0.5529    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    1.1996    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    0.9296    1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.5207    0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6888    0.2783    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.3369   -0.5523 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4047   -0.6442   -0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.2954   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -0.7165   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336   -0.6262   -0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0178   -1.9271    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -0.5079   -0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3974   -1.7841   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.6104   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -0.4470    0.1908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1632   -0.6322    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853   -0.0165   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2354   -0.3579    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3919    0.6831   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307    2.1557   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3648    2.8749   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    3.4120   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    1.7648   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.4867    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -1.3571   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.2444   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407    0.2461   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.6879    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -1.9016   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -2.6878    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.5219   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    0.1935   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    2.1549   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.4207    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    2.8315    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.9748    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.9663   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034    1.9545    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290    0.1306    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    1.8247    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917    1.4093   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.6219    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    1.1308    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    1.3124   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -1.0212    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -0.0440   -2.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    1.3102   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -0.4813   -2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -1.7207   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -2.8107   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -2.1448    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599   -1.8739    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -0.1931   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -2.2738    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -2.4585   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.5321    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -1.6878   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -1.6438    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.5724    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256    0.0868    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342   -1.0624   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2635   -0.5622    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -1.2614    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7564    0.4895    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4258    0.8504   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980   -0.0386   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7350    1.5398   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  6
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Dehydroavenasterol	KEGG
Δ7-Avenasterol	Generator
(24Z)-24-Ethyl-5alpha-cholesta-7,24(28)-dien-3beta-ol	HMDB
(24Z)-5alpha-Stigmasta-7,24(28)-dien-3beta-ol	HMDB
(Z)-5alpha-Stigmasta-7,24(28)-dien-3beta-ol	HMDB
24Z-Ethylidenelathosterol	HMDB
3beta-Hydroxy-5alpha-stigmasta-7,24(28)Z-diene	HMDB
5alpha-Stigmasta-7,24(28)-dien-3-ol	HMDB
5alpha-Stigmasta-7,24(28)-dien-3beta-ol	HMDB
5alpha-Stigmasta-7,Z-24(28)-diene-3.beta-ol	HMDB
Avenasterol	HMDB
Z-24-Ethylidene-5alpha-cholest-7-en-3beta-ol	HMDB
(24Z)-24-Ethyl-5α-cholesta-7,24(28)-dien-3β-ol	HMDB
(24Z)-5α-Stigmasta-7,24(28)-dien-3β-ol	HMDB
(3beta,5alpha,24Z)-Stigmasta-7,24(28)-dien-3-ol	HMDB
(3β,5α,24Z)-Stigmasta-7,24(28)-dien-3-ol	HMDB
(Z)-5α-Stigmasta-7,24(28)-dien-3β-ol	HMDB
3β-Hydroxy-5α-stigmasta-7,24(28)Z-diene	HMDB
5alpha-Stigmasta-7,Z-24(28)-diene-3beta-ol	HMDB
5α-Stigmasta-7,24(28)-dien-3-ol	HMDB
5α-Stigmasta-7,Z-24(28)-diene-3β-ol	HMDB
Z-24-Ethylidene-5α-cholest-7-en-3β-ol	HMDB
delta7-Avenasterol	HMDB

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.702

Monoisotopic Molecular Weight

412.370516166

IUPAC Name

(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

Traditional Name

(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

CAS Registry Number

23290-26-8

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C

InChI Identifier

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1

InChI Key

MCWVPSBQQXUCTB-OQTIOYDCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Stigmasterols and C24-ethyl derivatives (LMST01040154 )

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	9.2e-05 g/L	ALOGPS
logP	7.62	ALOGPS
logP	7.44	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	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	130.62 m³·mol⁻¹	ChemAxon
Polarizability	53.66 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
DarkChem	[M+H]+	199.986	31661259
DarkChem	[M-H]-	199.881	31661259
DeepCCS	[M-2H]-	246.972	30932474
DeepCCS	[M+Na]+	221.042	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	207.5	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	211.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
delta7-Avenasterol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	2793.3	Standard polar	33892256
delta7-Avenasterol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3381.6	Standard non polar	33892256
delta7-Avenasterol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3372.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
delta7-Avenasterol,1TMS,isomer #1	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3449.2	Semi standard non polar	33892256
delta7-Avenasterol,1TBDMS,isomer #1	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3677.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - delta7-Avenasterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7k-1019000000-bccf5d01490277f0f41c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta7-Avenasterol GC-MS (1 TMS) - 70eV, Positive	splash10-06di-2104900000-4f71a97ae7d9183e13f1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta7-Avenasterol 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 - delta7-Avenasterol 10V, Positive-QTOF	splash10-01ot-1019500000-d9db27d1f0676bf07012	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 20V, Positive-QTOF	splash10-0002-4149100000-10c29ad26226f06b5125	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 40V, Positive-QTOF	splash10-0002-6197000000-0dad9f7452e27e74d08d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 10V, Negative-QTOF	splash10-03di-0002900000-322cae85ce921a9ef9e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 20V, Negative-QTOF	splash10-03di-0005900000-7f1c49cc0c1fb7a57fb4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 40V, Negative-QTOF	splash10-000t-2019000000-1b7f3a8af79353d7fab5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 10V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 20V, Negative-QTOF	splash10-03di-0000900000-cc7acf42f15043b10910	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 40V, Negative-QTOF	splash10-0a4i-1002900000-210aa86d26d8154c1691	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 10V, Positive-QTOF	splash10-000i-0009000000-f7a69cb97e748b085923	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 20V, Positive-QTOF	splash10-0hgc-6249000000-91042d4ec3cdcf877258	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta7-Avenasterol 40V, Positive-QTOF	splash10-0537-9310000000-7475a41fd48ab4cbf80d	2021-09-23	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

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Avenasterol

METLIN ID

Not Available

PubChem Compound

12795736

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

Enzymes

Enzyme Details

1. Lathosterol oxidase

General function:: Involved in iron ion binding
Specific function:: Catalyzes a dehydrogenation to introduce C5-6 double bond into lathosterol.
Gene Name:: SC5DL
Uniprot ID:: O75845
Molecular weight:: 35300.55

Reactions

delta7-Avenasterol → 5-Dehydroavenasterol	details

Showing metabocard for delta7-Avenasterol (HMDB0006851)

MOL for HMDB0006851 (delta7-Avenasterol)

3D MOL for HMDB0006851 (delta7-Avenasterol)

3D SDF for HMDB0006851 (delta7-Avenasterol)

3D-SDF for HMDB0006851 (delta7-Avenasterol)

PDB for HMDB0006851 (delta7-Avenasterol)

3D PDB for HMDB0006851 (delta7-Avenasterol)

SMILES for HMDB0006851 (delta7-Avenasterol)

INCHI for HMDB0006851 (delta7-Avenasterol)

Structure for HMDB0006851 (delta7-Avenasterol)

3D Structure for HMDB0006851 (delta7-Avenasterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions