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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:49:07 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038498

Secondary Accession Numbers

HMDB38498

Metabolite Identification

Common Name

Polyporusterone E

Description

Polyporusterone E belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review a significant number of articles have been published on Polyporusterone E.

Structure

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

  Mrv0541 02241211092D          

 33 37  0  0  0  0            999 V2000
   -0.7492    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1744    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    2.8486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485    0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  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 30  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  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
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  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

HMDB0038498
     RDKit          3D
Polyporusterone E
 77 81  0  0  0  0  0  0  0  0999 V2000
   -6.4433   -1.8408    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8791   -0.4144    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6416    0.6509    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -0.5264    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.3715    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7278    2.7033    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.0913   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9718    0.0072    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0365    1.0638    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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 02241211092D          

 33 37  0  0  0  0            999 V2000
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038498

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3

> <INCHI_KEY>
BBNQTVHCXTWVJZ-UHFFFAOYSA-N

> <FORMULA>
C28H44O5

> <MOLECULAR_WEIGHT>
460.646

> <EXACT_MASS>
460.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.89058180535097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,11-trihydroxy-2,15-dimethyl-14-{1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.614095716333334

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.124981340583716

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.529095791792972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1532884433034294

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
127.91159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11-trihydroxy-2,15-dimethyl-14-{1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038498
     RDKit          3D
Polyporusterone E
 77 81  0  0  0  0  0  0  0  0999 V2000
   -6.4433   -1.8408    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8791   -0.4144    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3021   -0.2910    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589    0.5600    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    0.3064   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.6509    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -0.5264    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.3715    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.2702    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    2.7033    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.0913   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.2682   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    0.9274   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.3406   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -1.3476   -1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -0.6768   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -1.0090   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -1.3547   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -2.2360   -2.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.5847   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -1.0275   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    0.0072    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    0.6538   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    1.0638    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    1.7065    1.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.5969    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -0.5976    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -1.8170    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.6634    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    0.4890    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.0316    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.1553    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.3829    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -2.0544    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -2.0421   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107   -2.4768    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -0.1312    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958   -1.1727   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3470    0.5865   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9916   -0.1032    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500    1.5711    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.6284   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    0.3799   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    1.1576   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    1.2983    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.1515   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    1.2301    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    2.8633    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.7388   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    3.4289    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    1.9463    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    0.5267   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    2.2878   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.7208   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.7046   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -2.1744   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.0373   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    0.4937   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135   -1.1148   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -2.0455   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -0.4669    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.0389   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    1.8469    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    2.4910    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.4022    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    1.4592    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -1.6252    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -1.9602    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -2.7364    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.5884    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    1.4076    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.5892    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.9130    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.7552    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -1.4665    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -2.2736    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -1.4195   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
  8  6  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
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  8 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      -1.399   2.939   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.399   1.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.799   0.560   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      -1.399  -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  -2.939   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       2.378  -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   0.560   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.001   2.239   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.798  -3.779   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.918  -4.618   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.058  -2.939   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.458  -3.779   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.458  -5.317   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.117  -3.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.857  -2.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.857  -1.399   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.117   3.779   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.718   2.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.458   3.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.059   2.939   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.799   3.779   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.799   5.317   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.059  -0.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.059   1.399   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.458   0.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.718   1.399   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.117   0.560   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   13                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   15                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    2    6   12   14                                             
CONECT   14   13                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   15   16   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   18   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27    1   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30    3   26   29   31                                             
CONECT   31   30   32                                                       
CONECT   32   24   31   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0038498
HETATM    1  C1  UNL     1      -6.443  -1.841   0.822  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.879  -0.414   0.952  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.302  -0.291   0.467  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.959   0.560   0.258  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.847   0.306  -1.212  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.642   0.651   0.967  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.940  -0.526   1.051  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.358   0.371   0.171  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.241   1.270   0.572  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.728   2.703   0.298  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.945   1.091  -0.095  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.978   1.268  -1.595  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.483   0.927  -1.925  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.640  -0.341  -1.072  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.043  -1.348  -1.848  1.00  0.00           O  
HETATM   16  C14 UNL     1       2.059  -0.677  -0.870  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.756  -1.009  -1.938  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.176  -1.355  -1.812  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.681  -2.236  -2.534  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.911  -0.585  -0.788  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.316  -1.027  -0.554  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.972   0.007   0.341  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.944   0.654  -0.461  1.00  0.00           O  
HETATM   24  C20 UNL     1       6.037   1.064   0.817  1.00  0.00           C  
HETATM   25  O5  UNL     1       6.662   1.706   1.911  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.703   0.597   1.297  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.172  -0.598   0.505  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.663  -1.817   1.307  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.701  -0.663   0.445  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.027   0.489   1.206  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.601   0.032   1.426  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.180  -0.155   0.156  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.052  -1.383   0.375  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.636  -2.054   1.552  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.165  -2.042  -0.223  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.311  -2.477   1.128  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.863  -0.131   2.039  1.00  0.00           H  
HETATM   38  H5  UNL     1      -8.596  -1.173  -0.138  1.00  0.00           H  
HETATM   39  H6  UNL     1      -8.347   0.587  -0.241  1.00  0.00           H  
HETATM   40  H7  UNL     1      -8.992  -0.103   1.301  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.450   1.571   0.372  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.336  -0.628  -1.436  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.866   0.380  -1.643  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.265   1.158  -1.648  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.600   1.298   1.848  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.528   0.151  -0.905  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.121   1.230   1.680  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.667   2.863   0.876  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.002   2.739  -0.768  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.947   3.429   0.567  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.281   1.946   0.262  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.598   0.527  -2.105  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.232   2.288  -1.907  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.162   1.721  -1.611  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.627   0.705  -2.982  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.565  -2.174  -1.744  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.286  -1.037  -2.939  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.960   0.494  -1.120  1.00  0.00           H  
HETATM   59  H26 UNL     1       6.814  -1.115  -1.543  1.00  0.00           H  
HETATM   60  H27 UNL     1       6.370  -2.046  -0.104  1.00  0.00           H  
HETATM   61  H28 UNL     1       7.576  -0.467   1.159  1.00  0.00           H  
HETATM   62  H29 UNL     1       8.552  -0.039  -0.854  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.965   1.847   0.032  1.00  0.00           H  
HETATM   64  H31 UNL     1       7.175   2.491   1.626  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.692   0.402   2.389  1.00  0.00           H  
HETATM   66  H33 UNL     1       3.989   1.459   1.142  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.593  -1.625   1.834  1.00  0.00           H  
HETATM   68  H35 UNL     1       3.879  -1.960   2.108  1.00  0.00           H  
HETATM   69  H36 UNL     1       4.630  -2.736   0.704  1.00  0.00           H  
HETATM   70  H37 UNL     1       2.303  -1.588   0.971  1.00  0.00           H  
HETATM   71  H38 UNL     1       1.992   1.408   0.620  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.486   0.589   2.207  1.00  0.00           H  
HETATM   73  H40 UNL     1       0.650  -0.913   2.002  1.00  0.00           H  
HETATM   74  H41 UNL     1       0.068   0.755   2.075  1.00  0.00           H  
HETATM   75  H42 UNL     1      -1.403  -1.466   1.405  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.388  -2.274   0.215  1.00  0.00           H  
HETATM   77  H44 UNL     1      -1.793  -1.419  -0.418  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5    6   41
CONECT    5   42   43   44
CONECT    6    7    8   45
CONECT    7    8
CONECT    8    9   46
CONECT    9   10   11   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

HMDB0038498
     RDKit          3D
Polyporusterone E
 77 81  0  0  0  0  0  0  0  0999 V2000
   -6.4433   -1.8408    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8791   -0.4144    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3021   -0.2910    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589    0.5600    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    0.3064   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    0.6509    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -0.5264    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.3715    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.2702    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    2.7033    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    1.0913   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.2682   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    0.9274   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -0.3406   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -1.3476   -1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -0.6768   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -1.0090   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -1.3547   -1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -2.2360   -2.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -0.5847   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -1.0275   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718    0.0072    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    0.6538   -0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    1.0638    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622    1.7065    1.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.5969    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -0.5976    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -1.8170    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.6634    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    0.4890    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    0.0316    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.1553    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.3829    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6361   -2.0544    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -2.0421   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107   -2.4768    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -0.1312    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958   -1.1727   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3470    0.5865   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9916   -0.1032    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500    1.5711    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -0.6284   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    0.3799   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2646    1.1576   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    1.2983    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.1515   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    1.2301    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    2.8633    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.7388   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    3.4289    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    1.9463    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    0.5267   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    2.2878   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.7208   -1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.7046   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -2.1744   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.0373   -2.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    0.4937   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135   -1.1148   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -2.0455   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -0.4669    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.0389   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    1.8469    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    2.4910    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.4022    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    1.4592    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -1.6252    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -1.9602    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -2.7364    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.5884    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    1.4076    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.5892    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.9130    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.7552    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -1.4665    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -2.2736    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -1.4195   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 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
  8  6  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
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  8 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-2,15-dimethyl-14-{1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

Traditional Name

4,5,11-trihydroxy-2,15-dimethyl-14-{1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

CAS Registry Number

141360-92-1

SMILES

CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3

InChI Key

BBNQTVHCXTWVJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Ecdysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-oxosteroid
2-hydroxysteroid
14-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-7-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Polyol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (HMDB: HMDB0038498)

Disposition

Biological location

Tissue

All Tissues (HMDB: HMDB0038498)

Connective tissue

Adipose tissue (HMDB: HMDB0038498)

Nervous tissue

Hepatic tissue (HMDB: HMDB0038498)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038498)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038498)

Source

Endogenous

Endogenous (HMDB: HMDB0038498)

Plant

Plant (HMDB: HMDB0038498)

Animal

Animal (HMDB: HMDB0038498)

Exogenous

Food

Food (HMDB: HMDB0038498)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0038498)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038498)

Molecular messenger

Signaling molecule (HMDB: HMDB0038498)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038498)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.08	ALOGPS
logP	3.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.91 m³·mol⁻¹	ChemAxon
Polarizability	52.89 Å³	ChemAxon
Number of Rings	5	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]+	206.007	31661259
DarkChem	[M-H]-	202.053	31661259
DeepCCS	[M-2H]-	240.333	30932474
DeepCCS	[M+Na]+	215.562	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	212.8	32859911
AllCCS	[M+NH4]+	216.3	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	217.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone E	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4031.2	Standard polar	33892256
Polyporusterone E	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3300.1	Standard non polar	33892256
Polyporusterone E	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3856.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polyporusterone E,1TMS,isomer #1	CC(C)C(C)C1OC1C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3841.5	Semi standard non polar	33892256
Polyporusterone E,1TMS,isomer #2	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3810.7	Semi standard non polar	33892256
Polyporusterone E,1TMS,isomer #3	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3804.6	Semi standard non polar	33892256
Polyporusterone E,1TMS,isomer #4	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3757.6	Semi standard non polar	33892256
Polyporusterone E,2TMS,isomer #1	CC(C)C(C)C1OC1C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3738.5	Semi standard non polar	33892256
Polyporusterone E,2TMS,isomer #2	CC(C)C(C)C1OC1C(C)C1CCC2(O[Si](C)(C)C)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3746.0	Semi standard non polar	33892256
Polyporusterone E,2TMS,isomer #3	CC(C)C(C)C1OC1C(C)C1CCC2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3717.5	Semi standard non polar	33892256
Polyporusterone E,2TMS,isomer #4	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3772.2	Semi standard non polar	33892256
Polyporusterone E,2TMS,isomer #5	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3695.1	Semi standard non polar	33892256
Polyporusterone E,2TMS,isomer #6	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3694.0	Semi standard non polar	33892256
Polyporusterone E,3TMS,isomer #1	CC(C)C(C)C1OC1C(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	3665.4	Semi standard non polar	33892256
Polyporusterone E,3TMS,isomer #2	CC(C)C(C)C1OC1C(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	3625.0	Semi standard non polar	33892256
Polyporusterone E,3TMS,isomer #3	CC(C)C(C)C1OC1C(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	3634.7	Semi standard non polar	33892256
Polyporusterone E,3TMS,isomer #4	CC(C)C(C)C1OC1C(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	3641.7	Semi standard non polar	33892256
Polyporusterone E,4TMS,isomer #1	CC(C)C(C)C1OC1C(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	3565.3	Semi standard non polar	33892256
Polyporusterone E,4TMS,isomer #1	CC(C)C(C)C1OC1C(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	3529.2	Standard non polar	33892256
Polyporusterone E,1TBDMS,isomer #1	CC(C)C(C)C1OC1C(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4058.7	Semi standard non polar	33892256
Polyporusterone E,1TBDMS,isomer #2	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4026.9	Semi standard non polar	33892256
Polyporusterone E,1TBDMS,isomer #3	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4028.0	Semi standard non polar	33892256
Polyporusterone E,1TBDMS,isomer #4	CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4015.1	Semi standard non polar	33892256
Polyporusterone E,2TBDMS,isomer #1	CC(C)C(C)C1OC1C(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	4169.4	Semi standard non polar	33892256
Polyporusterone E,2TBDMS,isomer #2	CC(C)C(C)C1OC1C(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	4177.0	Semi standard non polar	33892256
Polyporusterone E,2TBDMS,isomer #3	CC(C)C(C)C1OC1C(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	4172.4	Semi standard non polar	33892256
Polyporusterone E,2TBDMS,isomer #4	CC(C)C(C)C1OC1C(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	4208.0	Semi standard non polar	33892256
Polyporusterone E,2TBDMS,isomer #5	CC(C)C(C)C1OC1C(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	4158.2	Semi standard non polar	33892256
Polyporusterone E,2TBDMS,isomer #6	CC(C)C(C)C1OC1C(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	4173.6	Semi standard non polar	33892256
Polyporusterone E,3TBDMS,isomer #1	CC(C)C(C)C1OC1C(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	4332.7	Semi standard non polar	33892256
Polyporusterone E,3TBDMS,isomer #2	CC(C)C(C)C1OC1C(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	4266.7	Semi standard non polar	33892256
Polyporusterone E,3TBDMS,isomer #3	CC(C)C(C)C1OC1C(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	4288.4	Semi standard non polar	33892256
Polyporusterone E,3TBDMS,isomer #4	CC(C)C(C)C1OC1C(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	4328.0	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 E GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-3122900000-418b6a67fd1fd783e893	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone E GC-MS (3 TMS) - 70eV, Positive	splash10-03di-6000159000-2272c4934b1b8b3bedfb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polyporusterone E 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 E 10V, Positive-QTOF	splash10-01r6-1001900000-8c342628fdbd15699b7d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 20V, Positive-QTOF	splash10-004l-9308800000-192ca5eae4442b08b5d0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 40V, Positive-QTOF	splash10-00o0-9115000000-0ef1a9dbd133be708e64	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 10V, Negative-QTOF	splash10-0a4i-5006900000-e76eaf38224c0cf9f680	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 20V, Negative-QTOF	splash10-0a4l-4003900000-95984bdbd8b3c2ad30dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 40V, Negative-QTOF	splash10-0002-9004000000-3a1ff1b5f2cde9a93c42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 10V, Positive-QTOF	splash10-03kc-6105900000-7612754b837938d709d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 20V, Positive-QTOF	splash10-00r2-9105200000-81c4f032ff30ae745025	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 40V, Positive-QTOF	splash10-066r-9315000000-8e71243d82610661e3ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 10V, Negative-QTOF	splash10-0a4i-0000900000-4e138e4cf727b93718f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 20V, Negative-QTOF	splash10-0a4i-0103900000-edf5e2e5b8fedddda290	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polyporusterone E 40V, Negative-QTOF	splash10-05tu-1009300000-98283234eb8f29a77936	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB017871

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

75048996

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 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
(). 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.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for Polyporusterone E (HMDB0038498)

MOL for HMDB0038498 (Polyporusterone E)

3D MOL for HMDB0038498 (Polyporusterone E)

3D SDF for HMDB0038498 (Polyporusterone E)

3D-SDF for HMDB0038498 (Polyporusterone E)

PDB for HMDB0038498 (Polyporusterone E)

3D PDB for HMDB0038498 (Polyporusterone E)

SMILES for HMDB0038498 (Polyporusterone E)

INCHI for HMDB0038498 (Polyporusterone E)

Structure for HMDB0038498 (Polyporusterone E)

3D Structure for HMDB0038498 (Polyporusterone E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra