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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:49:16 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038500

Secondary Accession Numbers

HMDB38500

Metabolite Identification

Common Name

Polyporusterone D

Description

Polyporusterone D belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Polyporusterone D 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 02241210402D          

 33 36  0  0  0  0            999 V2000
   -0.7500    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    2.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0038500
     RDKit          3D
Polyporusterone D
 77 80  0  0  0  0  0  0  0  0999 V2000
    1.7862   -0.4997   -2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.0860   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    0.3432   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.1107   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -0.3490   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -0.0454   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -0.5207   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854   -0.6293    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -2.1344    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334   -0.2560    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.5384   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    2.0579   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    2.4870    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    1.1947    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.6170    1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.2192    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.2929    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    2.2396    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    3.2713    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    0.9550    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205    0.7981   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493   -0.5914   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -1.2349   -1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1034   -1.3844    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -2.6334    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -1.5127    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.1671    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.0902    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    0.0562    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -1.1814   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.0506   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.3443   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.9093   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.7716   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -0.7071   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.4520   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    0.8645   -3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.0035    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.4307   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.0585    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -1.3680   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.3002   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -0.8426   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -0.1330    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -2.3655    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -2.5245    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -2.5543    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    0.5099    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    0.1774    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -1.1889    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.0663    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    2.4952   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    2.3088    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    3.1336    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    2.9983   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    1.0003    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    3.1888    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895    1.0500    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    1.1428   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    1.5428    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345   -0.6120   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446   -2.2090   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -0.8218    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -3.3196    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -2.1787    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -2.0658    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -0.6614    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.6687    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    0.9333    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    0.3704   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.8831    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.7177   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.7252   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.3556    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    1.4581   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    1.6583   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    0.1586   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
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 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END


  Mrv0541 02241210402D          

 33 36  0  0  0  0            999 V2000
   -0.7500    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4990   -2.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038500

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)CC(O)C(=C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-16,18-19,21-22,24-25,29,31-33H,4,7-11,13-14H2,1-3,5-6H3

> <INCHI_KEY>
RHWDQPXMKCQCKR-UHFFFAOYSA-N

> <FORMULA>
C28H44O5

> <MOLECULAR_WEIGHT>
460.646

> <EXACT_MASS>
460.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.599127093446675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,11-trihydroxy-14-(3-hydroxy-5,6-dimethylhept-1-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.179649939999999

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.120742746592096

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.523291507724451

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0399313244336779

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
129.83769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11-trihydroxy-14-(3-hydroxy-5,6-dimethylhept-1-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038500
     RDKit          3D
Polyporusterone D
 77 80  0  0  0  0  0  0  0  0999 V2000
    1.7862   -0.4997   -2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.0860   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    0.3432   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.1107   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -0.3490   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -0.0454   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -0.5207   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854   -0.6293    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -2.1344    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334   -0.2560    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.5384   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    2.0579   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    2.4870    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    1.1947    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.6170    1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.2192    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.2929    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    2.2396    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    3.2713    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    0.9550    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205    0.7981   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493   -0.5914   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -1.2349   -1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1034   -1.3844    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -2.6334    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -1.5127    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.1671    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.0902    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    0.0562    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -1.1814   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.0506   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.3443   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.9093   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.7716   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -0.7071   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.4520   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    0.8645   -3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.0035    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.4307   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.0585    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -1.3680   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.3002   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -0.8426   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -0.1330    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -2.3655    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -2.5245    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -2.5543    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    0.5099    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    0.1774    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -1.1889    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.0663    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    2.4952   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    2.3088    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    3.1336    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    2.9983   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    1.0003    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    3.1888    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895    1.0500    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    1.1428   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    1.5428    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345   -0.6120   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446   -2.2090   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -0.8218    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -3.3196    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -2.1787    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -2.0658    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -0.6614    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.6687    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    0.9333    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    0.3704   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.8831    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.7177   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.7252   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.3556    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    1.4581   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    1.6583   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    0.1586   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  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      -1.400   2.939   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.400   1.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.799   0.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.799  -0.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.400  -1.679   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.001  -0.979   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001  -2.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.139  -3.779   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.399  -2.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.399  -1.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.379  -0.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.399   1.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.001   0.559   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.001   2.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.118  -3.779   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.858  -2.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.858  -1.399   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.118   3.779   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.719   2.939   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.459   3.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.059   2.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.799   3.779   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.799   5.319   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.059  -0.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.059   1.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.459   0.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.719   1.399   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.118   0.559   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.457  -5.319   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.457  -3.779   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.058  -2.938   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.798  -3.779   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.798  -5.319   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   13                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   32                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    2    6   12   14                                             
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   30                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22    1   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    3   21   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   19   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   16   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32    9   31   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0038500
HETATM    1  C1  UNL     1       1.786  -0.500  -2.788  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.116   0.086  -1.662  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.592   0.343  -1.425  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.287   0.111  -2.590  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.111  -0.349  -0.215  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.578  -0.045  -0.048  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.353  -0.521  -1.225  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.085  -0.629   1.261  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.895  -2.134   1.279  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.533  -0.256   1.429  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.255   0.538  -0.582  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.372   2.058  -0.379  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.038   2.487   0.193  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.649   1.195   0.513  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.082   0.617   1.646  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.095   1.219   0.520  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.769   2.293   0.918  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.236   2.240   0.897  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.916   3.271   0.683  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.977   0.955   1.128  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.921   0.798  -0.044  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.449  -0.591  -0.201  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.811  -1.235  -1.270  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.103  -1.384   1.043  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.697  -2.633   1.040  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.588  -1.513   1.063  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.950  -0.167   1.182  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.293  -0.090   2.552  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.897   0.056   0.087  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.125  -1.181  -0.155  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.677  -1.051  -0.375  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.207   0.344  -0.702  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.841   0.909  -1.933  1.00  0.00           C  
HETATM   34  H1  UNL     1       2.580  -0.772  -3.493  1.00  0.00           H  
HETATM   35  H2  UNL     1       0.752  -0.707  -3.014  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.714   1.452  -1.220  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.286   0.864  -3.222  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.561  -0.003   0.710  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.914  -1.431  -0.299  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.759   1.059   0.040  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.841  -1.368  -1.750  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.493   0.300  -1.956  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.377  -0.843  -0.895  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.502  -0.133   2.064  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.824  -2.366   1.317  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.366  -2.524   2.191  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.422  -2.554   0.404  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.812   0.510   0.682  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.698   0.177   2.438  1.00  0.00           H  
HETATM   50  H17 UNL     1       8.123  -1.189   1.312  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.585   0.066   0.368  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.524   2.495  -1.380  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.163   2.309   0.333  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.168   3.134   1.088  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.535   2.998  -0.606  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.572   1.000   2.425  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.283   3.189   1.252  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.490   1.050   2.095  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.375   1.143  -0.943  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.740   1.543   0.121  1.00  0.00           H  
HETATM   61  H28 UNL     1      -7.534  -0.612  -0.429  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.845  -2.209  -1.210  1.00  0.00           H  
HETATM   63  H30 UNL     1      -6.487  -0.822   1.906  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.184  -3.320   1.511  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.350  -2.179   1.940  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.273  -2.066   0.170  1.00  0.00           H  
HETATM   67  H34 UNL     1      -2.334  -0.661   2.570  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.971  -0.669   3.246  1.00  0.00           H  
HETATM   69  H36 UNL     1      -3.206   0.933   2.927  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.481   0.370  -0.805  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.295  -1.883   0.712  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.606  -1.718  -1.024  1.00  0.00           H  
HETATM   73  H40 UNL     1      -0.313  -1.725  -1.170  1.00  0.00           H  
HETATM   74  H41 UNL     1      -0.103  -1.356   0.549  1.00  0.00           H  
HETATM   75  H42 UNL     1      -0.161   1.458  -2.590  1.00  0.00           H  
HETATM   76  H43 UNL     1      -1.639   1.658  -1.638  1.00  0.00           H  
HETATM   77  H44 UNL     1      -1.403   0.159  -2.536  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3   11
CONECT    3    4    5   36
CONECT    4   37
CONECT    5    6   38   39
CONECT    6    7    8   40
CONECT    7   41   42   43
CONECT    8    9   10   44
CONECT    9   45   46   47
CONECT   10   48   49   50
CONECT   11   12   32   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   16   32
CONECT   15   56
CONECT   16   17   17   29
CONECT   17   18   57
CONECT   18   19   19   20
CONECT   20   21   27   58
CONECT   21   22   59   60
CONECT   22   23   24   61
CONECT   23   62
CONECT   24   25   26   63
CONECT   25   64
CONECT   26   27   65   66
CONECT   27   28   29
CONECT   28   67   68   69
CONECT   29   30   70
CONECT   30   31   71   72
CONECT   31   32   73   74
CONECT   32   33
CONECT   33   75   76   77
END

HMDB0038500
     RDKit          3D
Polyporusterone D
 77 80  0  0  0  0  0  0  0  0999 V2000
    1.7862   -0.4997   -2.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.0860   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    0.3432   -1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.1107   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113   -0.3490   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778   -0.0454   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -0.5207   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854   -0.6293    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -2.1344    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334   -0.2560    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545    0.5384   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    2.0579   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    2.4870    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    1.1947    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.6170    1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.2192    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    2.2929    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    2.2396    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    3.2713    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    0.9550    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205    0.7981   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493   -0.5914   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -1.2349   -1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1034   -1.3844    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -2.6334    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -1.5127    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.1671    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.0902    2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    0.0562    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254   -1.1814   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.0506   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.3443   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.9093   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.7716   -3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -0.7071   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.4520   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    0.8645   -3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.0035    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.4307   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.0585    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -1.3680   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.3002   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767   -0.8426   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -0.1330    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -2.3655    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -2.5245    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -2.5543    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    0.5099    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    0.1774    2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -1.1889    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.0663    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    2.4952   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    2.3088    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    3.1336    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    2.9983   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    1.0003    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    3.1888    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895    1.0500    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3755    1.1428   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    1.5428    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5345   -0.6120   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446   -2.2090   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4866   -0.8218    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -3.3196    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499   -2.1787    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -2.0658    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339   -0.6614    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -0.6687    3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    0.9333    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    0.3704   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.8831    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.7177   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.7252   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.3556    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    1.4581   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    1.6583   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    0.1586   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 15 56  1  0
 17 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₅

Average Molecular Weight

460.646

Monoisotopic Molecular Weight

460.318874518

IUPAC Name

4,5,11-trihydroxy-14-(3-hydroxy-5,6-dimethylhept-1-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

4,5,11-trihydroxy-14-(3-hydroxy-5,6-dimethylhept-1-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

CAS Registry Number

141360-91-0

SMILES

CC(C)C(C)CC(O)C(=C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-16,18-19,21-22,24-25,29,31-33H,4,7-11,13-14H2,1-3,5-6H3

InChI Key

RHWDQPXMKCQCKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038500)
Cell membrane (HMDB: HMDB0038500)

Biofluid or Excreta

Urine (HMDB: HMDB0038500)

Tissue substructure

Hepatic tissue (HMDB: HMDB0038500)

Cellular substructure

Extracellular (HMDB: HMDB0038500)
Membrane (HMDB: HMDB0038500)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038500)

Source

Endogenous

Endogenous (HMDB: HMDB0038500)

Plant

Plant (HMDB: HMDB0038500)

Animal

Animal (HMDB: HMDB0038500)

Exogenous

Food

Food (HMDB: HMDB0038500)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038500)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038500)

Cellular process

Cell signaling (HMDB: HMDB0038500)

System process

Reproduction (HMDB: HMDB0038500)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038500)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038500)

Nutrient

Nutrient (HMDB: HMDB0038500)

Molecular messenger

Signaling molecule (HMDB: HMDB0038500)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038500)

Emulsifier (HMDB: HMDB0038500)

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	0.085 g/L	ALOGPS
logP	2.78	ALOGPS
logP	3.18	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.84 m³·mol⁻¹	ChemAxon
Polarizability	52.6 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]+	206.513	31661259
DarkChem	[M-H]-	201.016	31661259
DeepCCS	[M-2H]-	244.673	30932474
DeepCCS	[M+Na]+	219.901	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.3	32859911
AllCCS	[M+NH4]+	215.8	32859911
AllCCS	[M+Na]+	216.2	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	217.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone D	CC(C)C(C)CC(O)C(=C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4227.5	Standard polar	33892256
Polyporusterone D	CC(C)C(C)CC(O)C(=C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3334.6	Standard non polar	33892256
Polyporusterone D	CC(C)C(C)CC(O)C(=C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3955.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone D,1TMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3877.9	Semi standard non polar	33892256
Polyporusterone D,1TMS,isomer #2	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3905.7	Semi standard non polar	33892256
Polyporusterone D,1TMS,isomer #3	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3905.5	Semi standard non polar	33892256
Polyporusterone D,1TMS,isomer #4	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3906.5	Semi standard non polar	33892256
Polyporusterone D,1TMS,isomer #5	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3843.0	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3834.3	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #10	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3817.1	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #2	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3798.6	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #3	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3802.5	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #4	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3759.2	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #5	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3826.2	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #6	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3834.7	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #7	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3802.6	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #8	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3938.4	Semi standard non polar	33892256
Polyporusterone D,2TMS,isomer #9	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3815.7	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3687.3	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #10	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3783.2	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #2	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3698.0	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #3	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3686.8	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #4	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3754.1	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #5	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3665.6	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #6	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3676.1	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #7	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3787.8	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #8	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3688.0	Semi standard non polar	33892256
Polyporusterone D,3TMS,isomer #9	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3699.7	Semi standard non polar	33892256
Polyporusterone D,4TMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3635.6	Semi standard non polar	33892256
Polyporusterone D,4TMS,isomer #2	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3575.8	Semi standard non polar	33892256
Polyporusterone D,4TMS,isomer #3	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3591.3	Semi standard non polar	33892256
Polyporusterone D,4TMS,isomer #4	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3635.2	Semi standard non polar	33892256
Polyporusterone D,4TMS,isomer #5	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3651.2	Semi standard non polar	33892256
Polyporusterone D,5TMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3525.0	Semi standard non polar	33892256
Polyporusterone D,5TMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3507.1	Standard non polar	33892256
Polyporusterone D,1TBDMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4114.1	Semi standard non polar	33892256
Polyporusterone D,1TBDMS,isomer #2	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4118.1	Semi standard non polar	33892256
Polyporusterone D,1TBDMS,isomer #3	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4130.8	Semi standard non polar	33892256
Polyporusterone D,1TBDMS,isomer #4	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4137.2	Semi standard non polar	33892256
Polyporusterone D,1TBDMS,isomer #5	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4104.7	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4291.9	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #10	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4313.4	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #2	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4277.8	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #3	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4286.4	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #4	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4263.7	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #5	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4275.6	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #6	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4288.5	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #7	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4281.3	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #8	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4398.0	Semi standard non polar	33892256
Polyporusterone D,2TBDMS,isomer #9	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4305.3	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #1	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4370.3	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #10	C=C(C(O)CC(C)C(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4497.1	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #2	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4382.9	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #3	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4340.4	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #4	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4469.1	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #5	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4353.2	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #6	C=C(C(CC(C)C(C)C)O[Si](C)(C)C(C)(C)C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4385.3	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #7	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4460.5	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #8	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4349.7	Semi standard non polar	33892256
Polyporusterone D,3TBDMS,isomer #9	C=C(C(O)CC(C)C(C)C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4376.0	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 - Polyporusterone D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0037-2031900000-514b9f3bd44750c6dc20	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone D GC-MS (3 TMS) - 70eV, Positive	splash10-03di-4200049000-e2a5d40c5c5863cce5e2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone D 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 - Polyporusterone D 10V, Positive-QTOF	splash10-002f-0001900000-a65e6ad3e7a5413d10ef	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 20V, Positive-QTOF	splash10-004i-3116900000-a785ba5ca883f06d9e62	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 40V, Positive-QTOF	splash10-05r0-9126300000-74daf5c3bfb6ee021412	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 10V, Negative-QTOF	splash10-0a4i-0000900000-ad89ccb43f44649b8042	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 20V, Negative-QTOF	splash10-052f-1001900000-4c41232c7713d9ae5d9f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 40V, Negative-QTOF	splash10-004u-5019400000-0a30512254fec551a600	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 10V, Positive-QTOF	splash10-006x-9203100000-43ed6c8a265cdedeb61d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 20V, Positive-QTOF	splash10-00dl-9304200000-c90b0fc5c4a7bfcc5371	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 40V, Positive-QTOF	splash10-00bc-7914000000-44e36ff4e8c86589fdac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 10V, Negative-QTOF	splash10-0a4i-0000900000-3fee98905992aad5341f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 20V, Negative-QTOF	splash10-0a4i-1004900000-43f46bc0f43de3012530	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone D 40V, Negative-QTOF	splash10-062j-3009700000-5c30d19ee930dfa2294d	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

FDB017873

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

72792340

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 Polyporusterone D (HMDB0038500)

MOL for HMDB0038500 (Polyporusterone D)

3D MOL for HMDB0038500 (Polyporusterone D)

3D SDF for HMDB0038500 (Polyporusterone D)

3D-SDF for HMDB0038500 (Polyporusterone D)

PDB for HMDB0038500 (Polyporusterone D)

3D PDB for HMDB0038500 (Polyporusterone D)

SMILES for HMDB0038500 (Polyporusterone D)

INCHI for HMDB0038500 (Polyporusterone D)

Structure for HMDB0038500 (Polyporusterone D)

3D Structure for HMDB0038500 (Polyporusterone D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra