Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:41:34 UTC

Update Date

2022-03-07 02:56:51 UTC

HMDB ID

HMDB0041050

Secondary Accession Numbers

HMDB41050

Metabolite Identification

Common Name

(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol

Description

(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 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 (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209182D          

 29 32  0  0  0  0            999 V2000
   -3.6046   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0041050
     RDKit          3D
(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol
 71 74  0  0  0  0  0  0  0  0999 V2000
   -7.7363   -0.4690    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142   -0.4876    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -1.9222    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    0.2918   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.3333   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    0.3014   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    1.4286   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    1.6003    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.1767    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.3280    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.2527   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.0846   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    0.2950   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.6055   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.5991   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    0.1684   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.2744   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -1.1693   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -1.6971   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -1.4311   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358   -1.1893    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -0.7731    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.2765    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866    1.3310    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.9870    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.8669    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.2831    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.2695    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -1.1070    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0311   -1.1633   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1681   -0.8738    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875    0.5642    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -0.0092    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -2.5744    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -2.1543    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -2.2395    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    1.3283   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -0.0192   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -1.4418   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    0.0472   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -0.6362   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    2.3405   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.3869   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    1.3724    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    2.9532    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    2.7018    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.4418    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -1.3272   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    0.2644   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    0.7190   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.9913   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.9362   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.1522   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.5769   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -2.8184   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869   -1.6302    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -2.0292    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.3758    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.6797    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.2781    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    1.0301    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    1.5557    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.2466   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.1146   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5895    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.1065    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.3117    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.2715    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.9621    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -1.8394    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.4741    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END


  Mrv0541 02241209182D          

 29 32  0  0  0  0            999 V2000
   -3.6046   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041050

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2=C3C=CC4=CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/b8-7+

> <INCHI_KEY>
SHHHPKBCWIDXJY-BQYQJAHWSA-N

> <FORMULA>
C28H42O

> <MOLECULAR_WEIGHT>
394.6325

> <EXACT_MASS>
394.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.35181077317658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8,10-trien-5-ol

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
6.382734967666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59331469726478

> <JCHEM_PKA_STRONGEST_BASIC>
-1.664484151416385

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.82769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8,10-trien-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041050
     RDKit          3D
(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol
 71 74  0  0  0  0  0  0  0  0999 V2000
   -7.7363   -0.4690    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142   -0.4876    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -1.9222    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    0.2918   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.3333   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    0.3014   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    1.4286   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    1.6003    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.1767    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.3280    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.2527   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.0846   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    0.2950   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.6055   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.5991   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    0.1684   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.2744   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -1.1693   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -1.6971   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -1.4311   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358   -1.1893    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -0.7731    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.2765    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866    1.3310    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.9870    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.8669    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.2831    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.2695    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -1.1070    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0311   -1.1633   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1681   -0.8738    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875    0.5642    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -0.0092    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -2.5744    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -2.1543    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -2.2395    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    1.3283   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -0.0192   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -1.4418   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    0.0472   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -0.6362   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    2.3405   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.3869   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    1.3724    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    2.9532    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    2.7018    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.4418    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -1.3272   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    0.2644   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    0.7190   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.9913   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.9362   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.1522   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.5769   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -2.8184   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869   -1.6302    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -2.0292    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.3758    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.6797    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.2781    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    1.0301    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    1.5557    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.2466   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.1146   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5895    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.1065    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.3117    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.2715    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.9621    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -1.8394    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.4741    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.729  -2.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.729  -3.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.395  -4.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.064  -3.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.064  -2.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.395  -1.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.731  -4.469   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -3.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -2.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.731  -1.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072  -1.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   0.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   0.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.731   0.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.384  -1.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.281  -0.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.384   0.615   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.064  -0.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.072   1.687   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.384   2.157   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.049   2.927   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.721   2.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.057   2.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.392   2.927   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.392   4.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.729   2.157   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.064   2.927   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.729   0.615   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.064  -4.469   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   18                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   20                                                  
CONECT   18    5                                                            
CONECT   19   12                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    2                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0041050
HETATM    1  C1  UNL     1      -7.736  -0.469   0.428  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.214  -0.488   0.609  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.788  -1.922   0.625  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.580   0.292  -0.524  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.933  -0.333  -1.834  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.090   0.301  -0.265  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.457   1.429  -0.091  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.977   1.600   0.172  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.858   2.177   1.605  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.250   0.328   0.113  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.412  -0.253  -1.293  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.103  -0.085  -1.998  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.874   0.295  -0.936  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.153   0.605  -1.025  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.798   0.599  -2.343  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.045   0.168  -2.426  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.707  -0.274  -1.221  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.664  -1.169  -1.290  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.410  -1.697  -0.135  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.775  -1.431  -0.303  1.00  0.00           O  
HETATM   21  C20 UNL     1       5.936  -1.189   1.183  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.459  -0.773   1.170  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.311   0.277   0.087  1.00  0.00           C  
HETATM   24  C23 UNL     1       5.387   1.331   0.412  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.006   0.987   0.115  1.00  0.00           C  
HETATM   26  C25 UNL     1       2.297   0.867   1.436  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.816   1.283   1.265  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.198   0.269   0.393  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.567  -1.107   1.016  1.00  0.00           C  
HETATM   30  H1  UNL     1      -8.031  -1.163  -0.389  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.168  -0.874   1.369  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.088   0.564   0.215  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.972  -0.009   1.560  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.599  -2.574   0.201  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.878  -2.154   0.063  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.686  -2.239   1.695  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.930   1.328  -0.545  1.00  0.00           H  
HETATM   38  H9  UNL     1      -5.226  -0.019  -2.625  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.036  -1.442  -1.777  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.936   0.047  -2.128  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.559  -0.636  -0.195  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.088   2.340  -0.144  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.646   2.387  -0.501  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.850   1.372   2.360  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.117   2.953   1.698  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.848   2.702   1.783  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.738  -0.442   0.787  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.636  -1.327  -1.265  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.235   0.264  -1.836  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.222   0.719  -2.750  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.207  -0.991  -2.529  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.246   0.936  -3.234  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.561   0.152  -3.407  1.00  0.00           H  
HETATM   54  H25 UNL     1       5.958  -1.577  -2.269  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.326  -2.818  -0.182  1.00  0.00           H  
HETATM   56  H27 UNL     1       8.287  -1.630   0.523  1.00  0.00           H  
HETATM   57  H28 UNL     1       5.995  -2.029   1.917  1.00  0.00           H  
HETATM   58  H29 UNL     1       6.567  -0.376   1.594  1.00  0.00           H  
HETATM   59  H30 UNL     1       3.882  -1.680   1.000  1.00  0.00           H  
HETATM   60  H31 UNL     1       4.301  -0.278   2.145  1.00  0.00           H  
HETATM   61  H32 UNL     1       6.363   1.030   0.002  1.00  0.00           H  
HETATM   62  H33 UNL     1       5.404   1.556   1.486  1.00  0.00           H  
HETATM   63  H34 UNL     1       5.076   2.247  -0.142  1.00  0.00           H  
HETATM   64  H35 UNL     1       3.150   2.115  -0.010  1.00  0.00           H  
HETATM   65  H36 UNL     1       2.754   1.590   2.139  1.00  0.00           H  
HETATM   66  H37 UNL     1       2.294  -0.106   1.899  1.00  0.00           H  
HETATM   67  H38 UNL     1       0.451   1.312   2.305  1.00  0.00           H  
HETATM   68  H39 UNL     1       0.880   2.272   0.764  1.00  0.00           H  
HETATM   69  H40 UNL     1       0.483  -0.962   2.105  1.00  0.00           H  
HETATM   70  H41 UNL     1      -0.220  -1.839   0.731  1.00  0.00           H  
HETATM   71  H42 UNL     1       1.518  -1.474   0.644  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7    7   41
CONECT    7    8   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   28   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   14   28
CONECT   14   15   25
CONECT   15   16   16   52
CONECT   16   17   53
CONECT   17   18   18   23
CONECT   18   19   54
CONECT   19   20   21   55
CONECT   20   56
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   25
CONECT   24   61   62   63
CONECT   25   26   64
CONECT   26   27   65   66
CONECT   27   28   67   68
CONECT   28   29
CONECT   29   69   70   71
END

HMDB0041050
     RDKit          3D
(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol
 71 74  0  0  0  0  0  0  0  0999 V2000
   -7.7363   -0.4690    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142   -0.4876    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -1.9222    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801    0.2918   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.3333   -1.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    0.3014   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    1.4286   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    1.6003    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.1767    1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498    0.3280    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.2527   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -0.0846   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    0.2950   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.6055   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    0.5991   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    0.1684   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.2744   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -1.1693   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -1.6971   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -1.4311   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358   -1.1893    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -0.7731    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106    0.2765    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3866    1.3310    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.9870    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.8669    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.2831    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.2695    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674   -1.1070    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0311   -1.1633   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1681   -0.8738    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875    0.5642    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -0.0092    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -2.5744    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -2.1543    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -2.2395    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    1.3283   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259   -0.0192   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -1.4418   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    0.0472   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -0.6362   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    2.3405   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.3869   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    1.3724    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    2.9532    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    2.7018    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.4418    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -1.3272   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    0.2644   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    0.7190   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -0.9913   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.9362   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.1522   -3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580   -1.5769   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263   -2.8184   -0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869   -1.6302    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -2.0292    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.3758    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -1.6797    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -0.2781    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    1.0301    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    1.5557    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.2466   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.1146   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    1.5895    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.1065    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.3117    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    2.2715    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -0.9621    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -1.8394    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.4741    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol	Generator
(3Β,22E,24R)-ergosta-4,6,8(14),22-tetraen-3-ol	Generator

Chemical Formula

C₂₈H₄₂O

Average Molecular Weight

394.6325

Monoisotopic Molecular Weight

394.323565966

IUPAC Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8,10-trien-5-ol

Traditional Name

14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8,10-trien-5-ol

CAS Registry Number

104729-39-7

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2=C3C=CC4=CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/b8-7+

InChI Key

SHHHPKBCWIDXJY-BQYQJAHWSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0041050)

Tissue substructure

Hepatic tissue (HMDB: HMDB0041050)

Cellular substructure

Membrane (HMDB: HMDB0041050)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041050)

Source

Endogenous

Endogenous (HMDB: HMDB0041050)

Plant

Plant (HMDB: HMDB0041050)

Animal

Animal (HMDB: HMDB0041050)

Exogenous

Food

Food (HMDB: HMDB0041050)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041050)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041050)

Cellular process

Cell signaling (HMDB: HMDB0041050)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041050)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041050)

Nutrient

Nutrient (HMDB: HMDB0041050)

Molecular messenger

Signaling molecule (HMDB: HMDB0041050)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041050)

Emulsifier (HMDB: HMDB0041050)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	118 - 120 °C	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	0.00072 g/L	ALOGPS
logP	6.61	ALOGPS
logP	6.38	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	17.59	ChemAxon
pKa (Strongest Basic)	-1.7	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	4	ChemAxon
Refractivity	127.83 m³·mol⁻¹	ChemAxon
Polarizability	49.35 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]+	194.854	31661259
DarkChem	[M-H]-	190.081	31661259
DeepCCS	[M-2H]-	232.17	30932474
DeepCCS	[M+Na]+	207.398	30932474
AllCCS	[M+H]+	204.3	32859911
AllCCS	[M+H-H2O]+	202.0	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	206.4	32859911
AllCCS	[M+Na-2H]-	208.0	32859911
AllCCS	[M+HCOO]-	210.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol	CC(C)C(C)\C=C\C(C)C1CCC2=C3C=CC4=CC(O)CCC4(C)C3CCC12C	3363.5	Standard polar	33892256
(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol	CC(C)C(C)\C=C\C(C)C1CCC2=C3C=CC4=CC(O)CCC4(C)C3CCC12C	3112.1	Standard non polar	33892256
(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol	CC(C)C(C)\C=C\C(C)C1CCC2=C3C=CC4=CC(O)CCC4(C)C3CCC12C	3122.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2=C3C=CC4=CC(O[Si](C)(C)C)CCC4(C)C3CCC21C	3232.2	Semi standard non polar	33892256
(3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2=C3C=CC4=CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3474.8	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 - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-1019000000-cd4cb675c4a581f696e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-4004900000-ec8694e98666773d08bf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 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 - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 10V, Positive-QTOF	splash10-004j-1009000000-bd93f84c33b894dcb971	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 20V, Positive-QTOF	splash10-001i-9028000000-cec14a03110396592a0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 40V, Positive-QTOF	splash10-001i-9066000000-6bca112a6a93c02da6a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 10V, Negative-QTOF	splash10-0006-0009000000-f5b39dad8dba63ca65aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 20V, Negative-QTOF	splash10-0006-0009000000-de8c8f52bb6cd1dce7f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 40V, Negative-QTOF	splash10-004i-3029000000-3e04532d98b087c9ff1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 10V, Positive-QTOF	splash10-0002-0039000000-90c6de8a1611785e17c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 20V, Positive-QTOF	splash10-052f-6069000000-4d7dd81f2c9d6ef5823b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 40V, Positive-QTOF	splash10-0a5c-9321000000-bde89eae29423a93cfc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 10V, Negative-QTOF	splash10-0006-0009000000-e834639121d2c204781a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 20V, Negative-QTOF	splash10-0006-0009000000-f476e1254af4985859de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol 40V, Negative-QTOF	splash10-0006-0019000000-6e197f58e78626ac90f7	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020923

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753018

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol (HMDB0041050)

MOL for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

3D MOL for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

3D SDF for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

3D-SDF for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

PDB for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

3D PDB for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

SMILES for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

INCHI for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

Structure for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

3D Structure for HMDB0041050 ((3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra