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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:01:35 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036847

Secondary Accession Numbers

HMDB36847

Metabolite Identification

Common Name

Colubrinic acid

Description

Colubrinic acid, also known as colubrinate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Colubrinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061309222D          

 34 38  0  0  0  0            999 V2000
    6.4586   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2566    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    3.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    3.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 17  1  2  0  0  0  0
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 22  9  1  0  0  0  0
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 24 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
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 29 22  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 16  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0036847
     RDKit          3D
Colubrinic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -4.0047    2.3138   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.9473   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    2.8700    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.7086    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -0.0836    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -1.3755    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -1.6223    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5422   -2.4110    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7003   -1.1010   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1933    1.3411   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0988    0.5247   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    0.8737   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4349    3.9120    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3415    1.6935    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1766    2.2907    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4020   -0.9249   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5561   -0.6199    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0657   -0.6337    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -2.3347   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.0935   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  7  8  1  0
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 33 78  1  0
 33 79  1  0
 34 80  1  0
M  END


  Mrv0541 05061309222D          

 34 38  0  0  0  0            999 V2000
    6.4586   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1813    1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 16  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036847

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC34C)C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)

> <INCHI_KEY>
SLWJVQQNDGLXTK-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.68059813575138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.415206136000002

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.1039869900054

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.682465638913675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1018548035078792

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
133.18499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036847
     RDKit          3D
Colubrinic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -4.0047    2.3138   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.9473   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    2.8700    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.7086    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -0.0836    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -1.3755    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -1.6223    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -2.3273   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.8437   -2.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -3.5331   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -2.4110    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.4465    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.1010   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.1287   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.0429    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    1.3411   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    1.5765    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.5247   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    0.8737   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.5158   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.7146    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    3.1419    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    3.9120    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.4730    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.7397    1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    0.0310    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.1888   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -0.6979    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -0.3852   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.4546   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.9547   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.8299    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -0.9864    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.2478   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    1.7130   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    3.2877   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021    3.1383    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    3.7638    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    2.3795    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    0.8783    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -0.2421   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557    0.4143    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -2.1466    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -1.3575    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -4.0841    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -3.4754    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.0458    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -3.2000   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -2.8915    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -1.1806   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -0.2693   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.0405   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.0835    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    2.0932    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.5171   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    2.5493   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    1.6935    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.5716   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.5702   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    1.4337   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.9948   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    1.2401    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    3.5634    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    2.1148   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.2907    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    0.7322   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -0.9249   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.6688   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -0.3100    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -0.6199    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.7592    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.6337    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -2.3347   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.0935   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -2.6264   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -2.6561    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -1.8675    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.1202    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -1.2408    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -0.0895   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34  4  1  0
 34  7  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.056  -0.813   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.593   0.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.428   0.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.999  -1.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.805   3.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.485   2.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.057  -1.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.812  -0.038   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.479  -0.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.516   3.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.478   1.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.811   2.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.610   4.288   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.479   3.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.812   4.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.522  -3.459   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.086   0.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.611   1.796   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.812   1.502   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.491  -2.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.478  -0.038   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.145  -0.038   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.146   2.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.960  -2.475   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.307   5.344   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.333  -1.069   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.479   2.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.145   1.502   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.811  -0.808   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.146   3.812   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.046  -4.924   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.190  -3.809   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.061   6.248   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.714   5.970   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   19                                                       
CONECT    9    8   22                                                       
CONECT   10   13   18                                                       
CONECT   11   12   21                                                       
CONECT   12   11   28                                                       
CONECT   13   10   30                                                       
CONECT   14   15   27                                                       
CONECT   15   14   30                                                       
CONECT   16   20   31                                                       
CONECT   17    1    2   18                                                  
CONECT   18   10   17   23                                                  
CONECT   19    8   23   27                                                  
CONECT   20   16   24   29                                                  
CONECT   21   11   26   29                                                  
CONECT   22    9   28   29                                                  
CONECT   23   18   19   30                                                  
CONECT   24   20   26   32                                                  
CONECT   25   30   33   34                                                  
CONECT   26    3    4   21   24                                             
CONECT   27    5   14   19   28                                             
CONECT   28    6   12   22   27                                             
CONECT   29    7   20   21   22                                             
CONECT   30   13   15   23   25                                             
CONECT   31   16                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0036847
HETATM    1  C1  UNL     1      -4.005   2.314  -1.320  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.328   1.947  -0.129  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.191   2.870   0.716  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.935   0.709   0.522  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.249  -0.084   0.688  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.710  -1.376   1.189  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.579  -1.622   0.190  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.197  -2.327  -0.950  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.181  -1.844  -2.129  1.00  0.00           O  
HETATM   10  O2  UNL     1      -4.806  -3.533  -0.744  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.542  -2.411   0.909  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.192  -2.446   0.294  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.700  -1.101  -0.192  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.717  -1.129  -1.688  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.648  -0.043   0.319  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.193   1.341  -0.008  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.249   1.576   0.478  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.099   0.525  -0.177  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.531   0.874  -0.282  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.857   1.516  -1.588  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.143   1.715   0.786  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.860   3.142   0.759  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.435   3.912   0.017  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.636   1.473   0.471  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.400   1.740   1.604  1.00  0.00           O  
HETATM   26  C22 UNL     1       4.744   0.031   0.021  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.554  -0.189  -1.195  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.466  -0.698   1.170  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.340  -0.385  -0.007  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.870  -1.455  -0.866  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.549  -1.955  -0.257  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.717  -0.830   0.295  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.705  -0.986   1.801  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.063  -0.248  -0.201  1.00  0.00           C  
HETATM   35  H1  UNL     1      -3.401   1.713  -1.967  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.358   3.288  -1.704  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.102   3.138   0.147  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.605   3.764   1.021  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.530   2.380   1.646  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.604   0.878   1.581  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.675  -0.242  -0.317  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.956   0.414   1.347  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.499  -2.147   1.107  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.350  -1.358   2.224  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.619  -4.084   0.064  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.902  -3.475   0.982  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.524  -2.046   1.971  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.228  -3.200  -0.548  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.490  -2.892   1.032  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.278  -1.181  -2.174  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.256  -0.269  -2.134  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.250  -2.041  -2.091  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.756  -0.084   1.428  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.790   2.093   0.538  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.226   1.517  -1.103  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.518   2.549  -0.031  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.342   1.693   1.539  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.711   0.572  -1.247  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.538   2.570  -1.647  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.859   1.434  -1.966  1.00  0.00           H  
HETATM   61  H27 UNL     1       2.209   0.995  -2.360  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.989   1.240   1.780  1.00  0.00           H  
HETATM   63  H29 UNL     1       2.114   3.563   1.415  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.902   2.115  -0.379  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.177   2.291   1.288  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.105   0.732  -1.551  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.402  -0.925  -1.035  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.989  -0.669  -2.050  1.00  0.00           H  
HETATM   69  H35 UNL     1       5.090  -0.310   2.134  1.00  0.00           H  
HETATM   70  H36 UNL     1       6.556  -0.620   1.063  1.00  0.00           H  
HETATM   71  H37 UNL     1       5.174  -1.759   1.081  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.066  -0.634   1.066  1.00  0.00           H  
HETATM   73  H39 UNL     1       3.542  -2.335  -0.949  1.00  0.00           H  
HETATM   74  H40 UNL     1       2.706  -1.094  -1.901  1.00  0.00           H  
HETATM   75  H41 UNL     1       1.010  -2.626  -0.956  1.00  0.00           H  
HETATM   76  H42 UNL     1       1.898  -2.656   0.561  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.332  -1.868   2.143  1.00  0.00           H  
HETATM   78  H44 UNL     1       1.101  -0.120   2.341  1.00  0.00           H  
HETATM   79  H45 UNL     1      -0.294  -1.241   2.214  1.00  0.00           H  
HETATM   80  H46 UNL     1      -3.110  -0.090  -1.284  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3    4
CONECT    3   37   38   39
CONECT    4    5   34   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   11   34
CONECT    8    9    9   10
CONECT   10   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   15   32
CONECT   14   50   51   52
CONECT   15   16   34   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   32   58
CONECT   19   20   21   29
CONECT   20   59   60   61
CONECT   21   22   24   62
CONECT   22   23   23   63
CONECT   24   25   26   64
CONECT   25   65
CONECT   26   27   28   29
CONECT   27   66   67   68
CONECT   28   69   70   71
CONECT   29   30   72
CONECT   30   31   73   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   77   78   79
CONECT   34   80
END

HMDB0036847
     RDKit          3D
Colubrinic acid
 80 84  0  0  0  0  0  0  0  0999 V2000
   -4.0047    2.3138   -1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.9473   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    2.8700    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.7086    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -0.0836    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -1.3755    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -1.6223    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -2.3273   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.8437   -2.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -3.5331   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -2.4110    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -2.4465    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -1.1010   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.1287   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.0429    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    1.3411   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    1.5765    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.5247   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    0.8737   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.5158   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    1.7146    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    3.1419    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    3.9120    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.4730    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.7397    1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    0.0310    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -0.1888   -1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -0.6979    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -0.3852   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.4546   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -1.9547   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -0.8299    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -0.9864    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.2478   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    1.7130   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    3.2877   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021    3.1383    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    3.7638    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    2.3795    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    0.8783    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -0.2421   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557    0.4143    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -2.1466    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -1.3575    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -4.0841    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -3.4754    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.0458    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -3.2000   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -2.8915    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -1.1806   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -0.2693   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.0405   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.0835    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    2.0932    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    1.5171   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    2.5493   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    1.6935    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.5716   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    2.5702   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    1.4337   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.9948   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    1.2401    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    3.5634    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    2.1148   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.2907    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    0.7322   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020   -0.9249   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.6688   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -0.3100    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -0.6199    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.7592    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.6337    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -2.3347   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.0935   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -2.6264   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -2.6561    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -1.8675    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.1202    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -1.2408    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -0.0895   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15 34  1  0
 34  4  1  0
 34  7  1  0
 32 13  1  0
 32 18  1  0
 29 19  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Colubrinate	Generator
Zizyberanalic acid	HMDB
15-Formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Molecular Weight

470.6838

Monoisotopic Molecular Weight

470.33960996

IUPAC Name

15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5-carboxylic acid

Traditional Name

15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁸]icosane-5-carboxylic acid

CAS Registry Number

67594-73-4

SMILES

CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC34C)C12)C(O)=O

InChI Identifier

InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)

InChI Key

SLWJVQQNDGLXTK-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
Steroid acid
3-carboxy steroid
18-oxosteroid
18-hydroxysteroid
Hydroxysteroid
Oxosteroid
16-hydroxysteroid
Steroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Aldehyde
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036847)
Membrane (HMDB: HMDB0036847)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036847)

Source

Endogenous

Endogenous (HMDB: HMDB0036847)

Plant

Plant (HMDB: HMDB0036847)

Animal

Animal (HMDB: HMDB0036847)

Exogenous

Food

Food (HMDB: HMDB0036847)

Fruit

Fruits (FooDB: FOOD00871)

Other fruit

Jujube (FooDB: FOOD00388)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036847)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036847)

Cellular process

Cell signaling (HMDB: HMDB0036847)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036847)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036847)

Nutrient

Nutrient (HMDB: HMDB0036847)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036847)

Emulsifier (HMDB: HMDB0036847)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	282 - 284 °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	0.0006 g/L	ALOGPS
logP	5.08	ALOGPS
logP	5.42	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.18 m³·mol⁻¹	ChemAxon
Polarizability	54.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	208.734	31661259
DarkChem	[M-H]-	203.034	31661259
DeepCCS	[M-2H]-	244.388	30932474
DeepCCS	[M+Na]+	219.954	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.7	32859911
AllCCS	[M+NH4]+	214.9	32859911
AllCCS	[M+Na]+	215.3	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	217.2	32859911
AllCCS	[M+HCOO]-	219.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Colubrinic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC34C)C12)C(O)=O	3107.0	Standard polar	33892256
Colubrinic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC34C)C12)C(O)=O	3491.4	Standard non polar	33892256
Colubrinic acid	CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC34C)C12)C(O)=O	3738.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Colubrinic acid,1TMS,isomer #1	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3794.3	Semi standard non polar	33892256
Colubrinic acid,1TMS,isomer #2	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12	3724.9	Semi standard non polar	33892256
Colubrinic acid,1TMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C)C(O)C(C)(C)C5CCC43C)C12	3767.4	Semi standard non polar	33892256
Colubrinic acid,2TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(C=O)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3582.1	Semi standard non polar	33892256
Colubrinic acid,2TMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3722.8	Semi standard non polar	33892256
Colubrinic acid,2TMS,isomer #3	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C)C(O)C(C)(C)C5CCC43C)C12	3639.1	Semi standard non polar	33892256
Colubrinic acid,3TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3549.4	Semi standard non polar	33892256
Colubrinic acid,3TMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C12	3599.0	Standard non polar	33892256
Colubrinic acid,1TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4021.3	Semi standard non polar	33892256
Colubrinic acid,1TBDMS,isomer #2	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12	3975.3	Semi standard non polar	33892256
Colubrinic acid,1TBDMS,isomer #3	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C5CCC43C)C12	4012.6	Semi standard non polar	33892256
Colubrinic acid,2TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(C=O)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4083.2	Semi standard non polar	33892256
Colubrinic acid,2TBDMS,isomer #2	C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4202.0	Semi standard non polar	33892256
Colubrinic acid,2TBDMS,isomer #3	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C(C)(C)C)C(O)C(C)(C)C5CCC43C)C12	4141.8	Semi standard non polar	33892256
Colubrinic acid,3TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4266.5	Semi standard non polar	33892256
Colubrinic acid,3TBDMS,isomer #1	C=C(C)C1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(CCC4C5(C)C(=CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C12	4288.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Colubrinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar3-0039800000-89aa9a2e90be41370226	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colubrinic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0f6t-3034393000-d9fa50587124622ec23b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colubrinic acid 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Colubrinic acid 10V, Negative-QTOF	splash10-014i-0000900000-cd319dcb992264c24640	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Colubrinic acid 20V, Negative-QTOF	splash10-014i-0000900000-fa1b996e12716755e644	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Colubrinic acid 40V, Negative-QTOF	splash10-014i-0000900000-df3efb935b48f8239438	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 10V, Negative-QTOF	splash10-014i-0000900000-bbc0b60ef32faa80be07	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 20V, Negative-QTOF	splash10-0lfr-0000900000-212a5cd8ce367531dfe5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 40V, Negative-QTOF	splash10-0pbc-2002900000-0124bbe8a7f3ffe8b58f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 10V, Negative-QTOF	splash10-014i-0000900000-eed153c89a68fc831e0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 20V, Negative-QTOF	splash10-014l-0001900000-f30ca310ca833e0138b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 40V, Negative-QTOF	splash10-014i-0002900000-432988c1f2ec1f3f4635	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 10V, Positive-QTOF	splash10-0uk9-0000900000-d4a27df66176e1741bb6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 20V, Positive-QTOF	splash10-0zg0-0001900000-1508f0fe53beb11861f4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 40V, Positive-QTOF	splash10-0a4j-2287900000-f4770134575bd17ce462	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 10V, Positive-QTOF	splash10-00di-0000900000-e059fcfeb15305c8e26d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 20V, Positive-QTOF	splash10-0fi9-0145900000-14022d2f4358f5d1072d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colubrinic acid 40V, Positive-QTOF	splash10-0019-4984000000-f06202c1dc2a0e6aad9f	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

FDB015799

KNApSAcK ID

C00032552

Chemspider ID

22370281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14137704

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 Colubrinic acid (HMDB0036847)

MOL for HMDB0036847 (Colubrinic acid)

3D MOL for HMDB0036847 (Colubrinic acid)

3D SDF for HMDB0036847 (Colubrinic acid)

3D-SDF for HMDB0036847 (Colubrinic acid)

PDB for HMDB0036847 (Colubrinic acid)

3D PDB for HMDB0036847 (Colubrinic acid)

SMILES for HMDB0036847 (Colubrinic acid)

INCHI for HMDB0036847 (Colubrinic acid)

Structure for HMDB0036847 (Colubrinic acid)

3D Structure for HMDB0036847 (Colubrinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra