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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:06 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032669

Secondary Accession Numbers

HMDB32669

Metabolite Identification

Common Name

(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one

Description

(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one, also known as 11-amino-undecanoic acid or nylon 11, 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,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 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 02241215382D          

 33 36  0  0  0  0            999 V2000
   -3.7067   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5654    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1411    1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3432    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3187    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
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  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  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 23  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 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END

HMDB0032669
     RDKit          3D
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one
 79 82  0  0  0  0  0  0  0  0999 V2000
   -4.5449    0.7035   -2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2247    0.1916    3.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    1.0274    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    1.0905   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END


  Mrv0541 02241215382D          

 33 36  0  0  0  0            999 V2000
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   -3.7067   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  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 23  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 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032669

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,30,32-33H,8-13,16H2,1-7H3/b18-14+

> <INCHI_KEY>
MRERMGPPCLQIPD-NBVRZTHBSA-N

> <FORMULA>
C29H46O4

> <MOLECULAR_WEIGHT>
458.6731

> <EXACT_MASS>
458.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.07488634706942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5,7-trihydroxy-2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.894230910999999

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.793985825670415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.47797163328934

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7340581834503643

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
133.93819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,7-trihydroxy-2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032669
     RDKit          3D
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one
 79 82  0  0  0  0  0  0  0  0999 V2000
   -4.5449    0.7035   -2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    0.4192   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    0.6537   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    1.1744   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.5487   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.2113   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -1.1330   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -1.8631   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.9194   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -1.0694   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -2.2417    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -2.4365    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -3.4801   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -1.2238    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -1.5045    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -0.8397    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    0.4115    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.1916    3.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    1.0274    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    1.0905   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.1480   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -0.7207   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.0511   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    0.0944   -2.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.3772   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    1.4382   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.4270   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    0.5343   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -0.0765   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943    0.9020   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748   -0.3538    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -1.4170    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470   -0.7393    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    0.4800   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    1.7595   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    0.0157   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    0.5111    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    1.3445   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.4701    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    3.2451   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    2.9816    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.0035    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.7413   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -0.9591   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -2.1744   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.7985   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -0.9130    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -3.0604    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -2.2460    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -1.6546    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.7451    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    1.1624    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.0832    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    2.0859    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736    0.5761    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    1.3182   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    2.0282   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -1.1212   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.0751   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -1.5132   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.9928   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    2.1528   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    1.6916    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    2.5001   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    1.3431    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.3674   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.7541   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.4667   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -1.0384   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5942    1.9089   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    0.7798   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830    0.6286    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.5787    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -1.0740    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -2.3230    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.7321    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7165    0.1603    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311   -1.2536    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552   -1.4715    1.2963 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 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  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 27  6  1  0
 27  9  1  0
 23 10  1  0
 21 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.919  -0.764   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.919  -2.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.586  -3.076   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.255  -2.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.255  -0.764   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.586   0.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.922  -3.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.591  -2.306   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.591  -0.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.922   0.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.263   0.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.263   1.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.591   2.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.922   1.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.193  -0.469   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.090   0.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.193   2.008   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.255   1.239   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.255  -3.076   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.255  -3.898   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.922  -4.618   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.922  -1.432   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.263   3.246   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.671   3.472   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.641   4.618   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.179   3.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.209   2.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.717   2.963   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.731   1.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.747   1.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.195   4.428   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.269   0.353   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.255   2.136   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   20                                             
CONECT    5    4    6   10   18                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   22                                             
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   24                                                  
CONECT   18    5                                                            
CONECT   19    2                                                            
CONECT   20    4                                                            
CONECT   21    7                                                            
CONECT   22   10                                                            
CONECT   23   12                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27                                                            
CONECT   30   28   32   33                                                  
CONECT   31   28                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0032669
HETATM    1  C1  UNL     1      -4.545   0.704  -2.193  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.632   0.419  -0.712  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.541   0.654  -0.032  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.250   1.174  -0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.058   2.549  -0.046  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.206   0.211  -0.378  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.518  -1.133  -0.999  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.152  -1.863  -1.056  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.713  -0.919  -0.348  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.140  -1.069  -0.326  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.624  -2.242   0.067  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.097  -2.437   0.108  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.663  -3.480  -0.169  1.00  0.00           O  
HETATM   14  C13 UNL     1       4.835  -1.224   0.525  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.188  -1.505   0.372  1.00  0.00           O  
HETATM   16  C14 UNL     1       4.586  -0.840   1.949  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.326   0.411   2.265  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.225   0.192   3.303  1.00  0.00           O  
HETATM   19  C16 UNL     1       6.051   1.027   1.129  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.254   1.090  -0.156  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.480  -0.148  -0.476  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.146  -0.721  -1.760  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.023   0.051  -0.728  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.923   0.094  -2.148  1.00  0.00           O  
HETATM   25  C21 UNL     1       2.462   1.377  -0.273  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.992   1.438  -0.151  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.193   0.427  -0.883  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.147   0.534  -2.357  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.853  -0.076  -0.093  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.994   0.902  -0.386  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.775  -0.354   1.367  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.800  -1.417   1.773  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.147  -0.739   1.932  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.576   0.480  -2.601  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.373   1.760  -2.413  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.860   0.016  -2.717  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.463   0.511   1.059  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.525   1.344  -1.705  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.581   2.470   0.935  1.00  0.00           H  
HETATM   40  H7  UNL     1      -1.561   3.245  -0.751  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.068   2.982   0.111  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.142   0.003   0.729  1.00  0.00           H  
HETATM   43  H10 UNL     1      -2.226  -1.741  -0.441  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.808  -0.959  -2.068  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.109  -2.174  -2.061  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.243  -2.798  -0.441  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.326  -0.913   0.736  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.983  -3.060   0.351  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.396  -2.246   0.993  1.00  0.00           H  
HETATM   50  H17 UNL     1       4.923  -1.655   2.589  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.490  -0.745   2.084  1.00  0.00           H  
HETATM   52  H19 UNL     1       4.585   1.162   2.647  1.00  0.00           H  
HETATM   53  H20 UNL     1       7.155   0.083   2.984  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.280   2.086   1.405  1.00  0.00           H  
HETATM   55  H22 UNL     1       7.074   0.576   0.956  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.041   1.318  -0.941  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.660   2.028  -0.153  1.00  0.00           H  
HETATM   58  H25 UNL     1       6.135  -1.121  -1.531  1.00  0.00           H  
HETATM   59  H26 UNL     1       5.180   0.075  -2.541  1.00  0.00           H  
HETATM   60  H27 UNL     1       4.475  -1.513  -2.138  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.167   0.993  -2.419  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.815   2.153  -0.984  1.00  0.00           H  
HETATM   63  H30 UNL     1       2.882   1.692   0.728  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.681   2.500  -0.389  1.00  0.00           H  
HETATM   65  H32 UNL     1       0.682   1.343   0.936  1.00  0.00           H  
HETATM   66  H33 UNL     1       0.394  -0.367  -2.935  1.00  0.00           H  
HETATM   67  H34 UNL     1      -0.913   0.754  -2.703  1.00  0.00           H  
HETATM   68  H35 UNL     1       0.671   1.467  -2.726  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.154  -1.038  -0.593  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.594   1.909  -0.170  1.00  0.00           H  
HETATM   71  H38 UNL     1      -7.247   0.780  -1.461  1.00  0.00           H  
HETATM   72  H39 UNL     1      -7.883   0.629   0.192  1.00  0.00           H  
HETATM   73  H40 UNL     1      -5.503   0.579   1.955  1.00  0.00           H  
HETATM   74  H41 UNL     1      -4.171  -1.074   2.619  1.00  0.00           H  
HETATM   75  H42 UNL     1      -5.384  -2.323   2.127  1.00  0.00           H  
HETATM   76  H43 UNL     1      -4.120  -1.732   0.960  1.00  0.00           H  
HETATM   77  H44 UNL     1      -7.717   0.160   2.170  1.00  0.00           H  
HETATM   78  H45 UNL     1      -6.931  -1.254   2.908  1.00  0.00           H  
HETATM   79  H46 UNL     1      -7.655  -1.472   1.296  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   29
CONECT    3    4   37
CONECT    4    5    6   38
CONECT    5   39   40   41
CONECT    6    7   27   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   27   47
CONECT   10   11   11   23
CONECT   11   12   48
CONECT   12   13   13   14
CONECT   14   15   16   21
CONECT   15   49
CONECT   16   17   50   51
CONECT   17   18   19   52
CONECT   18   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   23
CONECT   22   58   59   60
CONECT   23   24   25
CONECT   24   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28
CONECT   28   66   67   68
CONECT   29   30   31   69
CONECT   30   70   71   72
CONECT   31   32   33   73
CONECT   32   74   75   76
CONECT   33   77   78   79
END

HMDB0032669
     RDKit          3D
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one
 79 82  0  0  0  0  0  0  0  0999 V2000
   -4.5449    0.7035   -2.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    0.4192   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5407    0.6537   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    1.1744   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.5487   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.2113   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -1.1330   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -1.8631   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.9194   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -1.0694   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -2.2417    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -2.4365    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -3.4801   -0.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346   -1.2238    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -1.5045    0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864   -0.8397    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    0.4115    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.1916    3.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    1.0274    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    1.0905   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.1480   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -0.7207   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.0511   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    0.0944   -2.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.3772   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    1.4382   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    0.4270   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    0.5343   -2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -0.0765   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9943    0.9020   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748   -0.3538    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7997   -1.4170    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1470   -0.7393    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    0.4800   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    1.7595   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603    0.0157   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    0.5111    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    1.3445   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.4701    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    3.2451   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    2.9816    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.0035    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.7413   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -0.9591   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085   -2.1744   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.7985   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -0.9130    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -3.0604    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3964   -2.2460    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -1.6546    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.7451    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    1.1624    2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    0.0832    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    2.0859    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736    0.5761    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    1.3182   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    2.0282   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346   -1.1212   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.0751   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -1.5132   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.9928   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    2.1528   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    1.6916    0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    2.5001   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    1.3431    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.3674   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134    0.7541   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    1.4667   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -1.0384   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5942    1.9089   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    0.7798   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830    0.6286    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.5787    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -1.0740    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838   -2.3230    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.7321    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7165    0.1603    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311   -1.2536    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552   -1.4715    1.2963 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 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  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  2 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 27  6  1  0
 27  9  1  0
 23 10  1  0
 21 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,5a,9a,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one	Generator
(3Β,5α,9α,22E,24R)-3,5,9-trihydroxy-23-methylergosta-7,22-dien-6-one	Generator
11-Amino-undecanoic acid	HMDB
11-Aminoundecanoic acid	HMDB
11-Aminoundecanoic acid homopolymer	HMDB
11-Aminoundecyclic acid	HMDB
11-Aminoundecylic acid	HMDB
Aminoundecanoic acid	HMDB
Nylon 11	HMDB
Nylon-11	HMDB
Omega-aminoundecanoic acid	HMDB
Poly(imino(1-oxo-1,11-undecanediyl))	HMDB
Polyundecanolactam	HMDB
Undecanoic acid, 11-amino-, homopolymer	HMDB
Undecanoic acid, 11-amino-, polyamide	HMDB

Chemical Formula

C₂₉H₄₆O₄

Average Molecular Weight

458.6731

Monoisotopic Molecular Weight

458.33960996

IUPAC Name

1,5,7-trihydroxy-2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

1,5,7-trihydroxy-2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

CAS Registry Number

211486-12-3

SMILES

CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C

InChI Identifier

InChI=1S/C29H46O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,30,32-33H,8-13,16H2,1-7H3/b18-14+

InChI Key

MRERMGPPCLQIPD-NBVRZTHBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-oxosteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-7-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032669)
Cell membrane (HMDB: HMDB0032669)

Biofluid or Excreta

Urine (HMDB: HMDB0032669)

Tissue substructure

Hepatic tissue (HMDB: HMDB0032669)

Cellular substructure

Extracellular (HMDB: HMDB0032669)
Membrane (HMDB: HMDB0032669)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032669)

Source

Endogenous

Endogenous (HMDB: HMDB0032669)

Plant

Plant (HMDB: HMDB0032669)

Animal

Animal (HMDB: HMDB0032669)

Exogenous

Food

Food (HMDB: HMDB0032669)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032669)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032669)

Cellular process

Cell signaling (HMDB: HMDB0032669)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032669)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032669)

Molecular messenger

Signaling molecule (HMDB: HMDB0032669)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032669)

Emulsifier (HMDB: HMDB0032669)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	4.29	ALOGPS
logP	4.89	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.94 m³·mol⁻¹	ChemAxon
Polarizability	53.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.913	31661259
DarkChem	[M-H]-	203.398	31661259
DeepCCS	[M-2H]-	241.1	30932474
DeepCCS	[M+Na]+	216.466	30932474
AllCCS	[M+H]+	212.6	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	214.3	32859911
AllCCS	[M+Na]+	214.8	32859911
AllCCS	[M-H]-	213.1	32859911
AllCCS	[M+Na-2H]-	215.6	32859911
AllCCS	[M+HCOO]-	218.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one	CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C	3860.8	Standard polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one	CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C	3206.8	Standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one	CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C	3596.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,1TMS,isomer #1	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3(O)CCC21C)C(C)C(C)C	3837.4	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,1TMS,isomer #2	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3(O)CCC21C)C(C)C(C)C	3829.0	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,1TMS,isomer #3	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O[Si](C)(C)C)CCC21C)C(C)C(C)C	3822.5	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,2TMS,isomer #1	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3(O)CCC21C)C(C)C(C)C	3841.6	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,2TMS,isomer #2	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C)CC(O)CCC4(C)C3(O[Si](C)(C)C)CCC21C)C(C)C(C)C	3760.3	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,2TMS,isomer #3	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O[Si](C)(C)C)CCC4(C)C3(O[Si](C)(C)C)CCC21C)C(C)C(C)C	3793.3	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,3TMS,isomer #1	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C)CC(O[Si](C)(C)C)CCC4(C)C3(O[Si](C)(C)C)CCC21C)C(C)C(C)C	3708.6	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,1TBDMS,isomer #1	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3(O)CCC21C)C(C)C(C)C	4047.6	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,1TBDMS,isomer #2	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O)CCC21C)C(C)C(C)C	4045.2	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,1TBDMS,isomer #3	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C)C(C)C(C)C	4033.6	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,2TBDMS,isomer #1	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O)CCC21C)C(C)C(C)C	4248.6	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,2TBDMS,isomer #2	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C(C)(C)C)CC(O)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C)C(C)C(C)C	4191.7	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,2TBDMS,isomer #3	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C)C(C)C(C)C	4218.9	Semi standard non polar	33892256
(3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one,3TBDMS,isomer #1	C/C(=C\C(C)C1CCC2C3=CC(=O)C4(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3(O[Si](C)(C)C(C)(C)C)CCC21C)C(C)C(C)C	4323.4	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,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-1224900000-b9686b2b0d87ab13ef2e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one GC-MS (3 TMS) - 70eV, Positive	splash10-0bt9-2100019000-5a65a6ae42274e50ea4b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 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,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 10V, Positive-QTOF	splash10-052f-1001900000-3194c073be8f211ecae8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 20V, Positive-QTOF	splash10-006y-7224900000-4dead09fd49eeb75e65c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 40V, Positive-QTOF	splash10-0002-9342200000-7896973f603352a54ce2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 10V, Negative-QTOF	splash10-0a4i-0000900000-4bd8b9788b45d596685c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 20V, Negative-QTOF	splash10-0a4r-0300900000-c9965c488acce9986f63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 40V, Negative-QTOF	splash10-0007-5208900000-0364577404f7fe9c8a12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 10V, Negative-QTOF	splash10-0a4i-0000900000-442f12536d077727e77c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 20V, Negative-QTOF	splash10-0a4i-0000900000-83915f13d4b33be52267	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 40V, Negative-QTOF	splash10-0a4u-0005900000-a94595a991c49e9dcc02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 10V, Positive-QTOF	splash10-0a4i-4003900000-72afaeb734df37bc9030	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 20V, Positive-QTOF	splash10-0aor-9105400000-b350c41612050d8e85c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one 40V, Positive-QTOF	splash10-001j-9211000000-b160e219bf88b6313d8c	2021-09-24	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

FDB010622

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

131751277

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,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one (HMDB0032669)

MOL for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

3D MOL for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

3D SDF for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

3D-SDF for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

PDB for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

3D PDB for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

SMILES for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

INCHI for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

Structure for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

3D Structure for HMDB0032669 ((3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra