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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:34 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039243

Secondary Accession Numbers

HMDB39243

Metabolite Identification

Common Name

Butyrospermone

Description

Butyrospermone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Butyrospermone.

Structure

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


  Mrv0541 02241211522D          

 31 34  0  0  0  0            999 V2000
    3.0660    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  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  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0039243
     RDKit          3D
Butyrospermone
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.8668   -2.7227   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -1.6699   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -0.3623   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -1.8947   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -0.8312    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -0.4659   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.6397    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.0522    2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.2952    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.4199    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    2.6820    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    1.8395    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    2.5525   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    1.3416    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    1.5657    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    1.0455    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    0.2399   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -1.1290    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -1.8095    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -0.9178    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -1.9297   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -2.5001   -0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -2.0014   -1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -0.6689   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.3331   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    1.6917   -1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.5296   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -0.6652   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -0.4696   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.6006    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.0878    1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548   -2.3945   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -3.0534   -3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329   -3.6299   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -0.3487   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4095    0.4893   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -2.8694   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9234   -1.3814    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -0.0794   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.4050    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.0562    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.5364    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    0.2018    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.8199   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    3.3526    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.2142    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    2.5421    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    3.7744    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.9012   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    3.4028   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    3.0598   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    2.1652    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2956    0.6480   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -2.1415    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -1.2572    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -2.7639    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989   -1.7447    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -0.8432    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896    0.0165    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.5034   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6489   -0.8591   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -0.3119   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    1.8508   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.5748   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8397   -1.0037   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8977   -0.0066    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 14 15  2  0
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 18 21  1  0
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 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
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  1 33  1  0
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  3 35  1  0
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 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv0541 02241211522D          

 31 34  0  0  0  0            999 V2000
    3.0660    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0523   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6188    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
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 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 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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 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039243

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3

> <INCHI_KEY>
QQWIMVRGPKFDGM-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.35788422149423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <ALOGPS_LOGP>
8.43

> <JCHEM_LOGP>
8.313858051333332

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.911733493580495

> <JCHEM_PKA_STRONGEST_BASIC>
-7.471091142986655

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
133.98899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039243
     RDKit          3D
Butyrospermone
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.8668   -2.7227   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -1.6699   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -0.3623   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -1.8947   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -0.8312    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -0.4659   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.6397    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.0522    2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.2952    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.4199    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    2.6820    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    1.8395    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    2.5525   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    1.3416    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    1.5657    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    1.0455    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    0.2399   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -1.1290    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -1.8095    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -0.9178    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -1.9297   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -2.5001   -0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -2.0014   -1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -0.6689   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.3331   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    1.6917   -1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.5296   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -0.6652   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -0.4696   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.6006    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.0878    1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548   -2.3945   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -3.0534   -3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329   -3.6299   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -0.3487   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -0.2149   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095    0.4893   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -2.8694   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -1.2237    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    0.0374    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -1.3814    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -0.0794   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.4050    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.0562    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.5364    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    0.2018    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.8199   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    3.3526    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.2142    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    2.5421    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    3.7744    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.9012   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    3.4028   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    3.0598   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    2.1652    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    0.4836    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    1.9621    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    0.6480   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -2.1415    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -1.2572    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -2.7639    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989   -1.7447    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -0.8432    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896    0.0165    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.5034   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -2.7378   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -0.8591   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -0.3119   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    1.8508   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.5748   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    2.4673   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    1.1835   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -1.5097   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -1.0037   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.4082   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -1.4528    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -0.9491    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.7773    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -0.0066    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.723   2.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.217   2.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.188   3.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.681   3.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.649   4.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.204   1.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.110   0.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.204  -0.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.259  -0.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.098  -1.714   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.260  -2.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.926  -3.262   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.594  -2.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.594  -0.952   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.926  -0.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.926   1.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.594   2.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.259   1.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.098   2.890   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.261   1.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.755   1.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.278   0.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.260   0.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.260  -0.952   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.595  -0.182   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.927  -0.952   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.927  -2.492   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.261  -3.262   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.583  -4.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.595  -3.262   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.604  -4.442   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14   18                                             
CONECT   10    9                                                            
CONECT   11   12   24   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13   15                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    6    9   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    1   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   11   15   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   11   27   29   31                                             
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0039243
HETATM    1  C1  UNL     1       6.867  -2.723  -2.504  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.405  -1.670  -1.572  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.095  -0.362  -1.571  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.403  -1.895  -0.763  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.949  -0.831   0.167  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.487  -0.466  -0.107  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.136   0.640   0.901  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.345   0.052   2.239  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.886   1.295   0.566  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.589   2.420   1.574  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.092   2.682   1.473  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.292   1.840   0.341  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.047   2.552  -0.941  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.686   1.342   0.285  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.592   1.566   1.178  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.956   1.045   1.068  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.292   0.240  -0.120  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.703  -1.129   0.341  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.760  -1.810   1.279  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.984  -0.918   1.179  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.078  -1.930  -0.825  1.00  0.00           C  
HETATM   22  O1  UNL     1      -6.142  -2.500  -0.886  1.00  0.00           O  
HETATM   23  C22 UNL     1      -4.098  -2.001  -1.910  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.571  -0.669  -2.346  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.357   0.333  -1.276  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.764   1.692  -1.945  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.921   0.530  -0.959  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.021  -0.665  -1.006  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.341  -0.470  -0.422  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.583   0.601   0.550  1.00  0.00           C  
HETATM   31  C30 UNL     1       0.225   0.088   1.954  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.755  -2.394  -3.084  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.056  -3.053  -3.179  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.133  -3.630  -1.894  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.943  -0.349  -2.317  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.542  -0.215  -0.555  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.410   0.489  -1.758  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.914  -2.869  -0.786  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.045  -1.224   1.216  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.622   0.037   0.060  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.923  -1.381   0.054  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.440  -0.079  -1.158  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.953   1.405   0.738  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.239  -1.056   2.275  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.831   0.536   3.090  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.439   0.202   2.502  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.009   1.820  -0.415  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.121   3.353   1.226  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.919   2.214   2.579  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.418   2.542   2.430  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.078   3.774   1.223  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.415   1.901  -1.741  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.763   3.403  -0.731  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.874   3.060  -1.296  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.350   2.165   2.053  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.223   0.484   2.024  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.629   1.962   1.181  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.296   0.648  -0.490  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.204  -2.142   2.238  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.854  -1.257   1.501  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.435  -2.764   0.771  1.00  0.00           H  
HETATM   62  H31 UNL     1      -6.699  -1.745   1.000  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.755  -0.843   2.249  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.490   0.016   0.860  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.599  -2.503  -2.791  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.318  -2.738  -1.617  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.649  -0.859  -2.930  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.300  -0.312  -3.141  1.00  0.00           H  
HETATM   69  H38 UNL     1      -3.082   1.851  -2.798  1.00  0.00           H  
HETATM   70  H39 UNL     1      -4.809   1.575  -2.290  1.00  0.00           H  
HETATM   71  H40 UNL     1      -3.644   2.467  -1.175  1.00  0.00           H  
HETATM   72  H41 UNL     1      -1.484   1.184  -1.780  1.00  0.00           H  
HETATM   73  H42 UNL     1      -1.575  -1.510  -0.553  1.00  0.00           H  
HETATM   74  H43 UNL     1      -0.840  -1.004  -2.068  1.00  0.00           H  
HETATM   75  H44 UNL     1       1.130  -0.408  -1.201  1.00  0.00           H  
HETATM   76  H45 UNL     1       0.563  -1.453   0.101  1.00  0.00           H  
HETATM   77  H46 UNL     1       0.608  -0.949   2.092  1.00  0.00           H  
HETATM   78  H47 UNL     1       0.497   0.777   2.750  1.00  0.00           H  
HETATM   79  H48 UNL     1      -0.898  -0.007   2.029  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   30   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   30
CONECT   13   52   53   54
CONECT   14   15   15   27
CONECT   15   16   55
CONECT   16   17   56   57
CONECT   17   18   25   58
CONECT   18   19   20   21
CONECT   19   59   60   61
CONECT   20   62   63   64
CONECT   21   22   22   23
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   27
CONECT   26   69   70   71
CONECT   27   28   72
CONECT   28   29   73   74
CONECT   29   30   75   76
CONECT   30   31
CONECT   31   77   78   79
END

HMDB0039243
     RDKit          3D
Butyrospermone
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.8668   -2.7227   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   -1.6699   -1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -0.3623   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -1.8947   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -0.8312    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867   -0.4659   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.6397    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.0522    2.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.2952    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.4199    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    2.6820    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    1.8395    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    2.5525   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    1.3416    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    1.5657    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    1.0455    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    0.2399   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -1.1290    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -1.8095    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841   -0.9178    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -1.9297   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -2.5001   -0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -2.0014   -1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -0.6689   -2.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.3331   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    1.6917   -1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.5296   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -0.6652   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -0.4696   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.6006    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    0.0878    1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548   -2.3945   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -3.0534   -3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329   -3.6299   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -0.3487   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419   -0.2149   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095    0.4893   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -2.8694   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454   -1.2237    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    0.0374    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -1.3814    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -0.0794   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    1.4050    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.0562    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.5364    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    0.2018    2.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    1.8199   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    3.3526    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    2.2142    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    2.5421    2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    3.7744    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.9012   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    3.4028   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    3.0598   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    2.1652    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    0.4836    2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    1.9621    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    0.6480   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -2.1415    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -1.2572    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -2.7639    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989   -1.7447    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -0.8432    2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896    0.0165    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -2.5034   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -2.7378   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489   -0.8591   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -0.3119   -3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    1.8508   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088    1.5748   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    2.4673   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    1.1835   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -1.5097   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -1.0037   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.4082   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -1.4528    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -0.9491    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    0.7773    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8977   -0.0066    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Eupha-7,24-dien-3-one	HMDB

Chemical Formula

C₃₀H₄₈O

Average Molecular Weight

424.7015

Monoisotopic Molecular Weight

424.370516158

IUPAC Name

2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

Traditional Name

2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

CAS Registry Number

81738-57-0

SMILES

CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3

InChI Key

QQWIMVRGPKFDGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
3-oxo-delta-7-steroid
Oxosteroid
3-oxosteroid
Steroid
Delta-7-steroid
Cyclic ketone
Ketone
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039243)

Source

Endogenous

Endogenous (HMDB: HMDB0039243)

Animal

Animal (HMDB: HMDB0039243)

Exogenous

Food

Food (HMDB: HMDB0039243)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0039243)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039243)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039243)

Lipid metabolism pathway (HMDB: HMDB0039243)

Cellular process

Cell signaling (HMDB: HMDB0039243)

Biochemical process

Lipid transport (HMDB: HMDB0039243)

Role

Biological role

Energy source (HMDB: HMDB0039243)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039243)

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	0.00012 g/L	ALOGPS
logP	8.43	ALOGPS
logP	8.31	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.91	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.99 m³·mol⁻¹	ChemAxon
Polarizability	53.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.055	31661259
DarkChem	[M-H]-	199.579	31661259
DeepCCS	[M-2H]-	243.061	30932474
DeepCCS	[M+Na]+	218.289	30932474
AllCCS	[M+H]+	213.6	32859911
AllCCS	[M+H-H2O]+	211.6	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.8	32859911
AllCCS	[M-H]-	216.2	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	220.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyrospermone	CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C	3241.2	Standard polar	33892256
Butyrospermone	CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C	3264.3	Standard non polar	33892256
Butyrospermone	CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C	3360.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butyrospermone,1TMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3391.0	Semi standard non polar	33892256
Butyrospermone,1TMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3129.8	Standard non polar	33892256
Butyrospermone,1TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3616.4	Semi standard non polar	33892256
Butyrospermone,1TBDMS,isomer #1	CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3313.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butyrospermone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-2029400000-8c383c962faf699bf1f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyrospermone 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 - Butyrospermone 10V, Positive-QTOF	splash10-004i-0004900000-c7bbeb449a9ce7a1e77c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 20V, Positive-QTOF	splash10-0lfr-1109200000-046f164050ada686b10f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 40V, Positive-QTOF	splash10-0uxr-3039100000-69a39ae2b395c10456ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 10V, Negative-QTOF	splash10-00di-0000900000-d12b94a58b74ea7c8fb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 20V, Negative-QTOF	splash10-00di-0000900000-cb7d2f18ec2a6f0d0131	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 40V, Negative-QTOF	splash10-0a4l-6009600000-76f5b68e5a836cf911e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 10V, Positive-QTOF	splash10-0a7l-9101300000-b7069f0eee33209bffed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 20V, Positive-QTOF	splash10-0a4l-9012100000-0315f8a5a2655899c25f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 40V, Positive-QTOF	splash10-052f-9222000000-446a3d20a2a24dc79d46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 10V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 20V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyrospermone 40V, Negative-QTOF	splash10-00di-1001900000-12f6dd7065bbb5100eb1	2021-09-22	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

FDB018781

KNApSAcK ID

Not Available

Chemspider ID

3415182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4205159

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 Butyrospermone (HMDB0039243)

MOL for HMDB0039243 (Butyrospermone)

3D MOL for HMDB0039243 (Butyrospermone)

3D SDF for HMDB0039243 (Butyrospermone)

3D-SDF for HMDB0039243 (Butyrospermone)

PDB for HMDB0039243 (Butyrospermone)

3D PDB for HMDB0039243 (Butyrospermone)

SMILES for HMDB0039243 (Butyrospermone)

INCHI for HMDB0039243 (Butyrospermone)

Structure for HMDB0039243 (Butyrospermone)

3D Structure for HMDB0039243 (Butyrospermone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra