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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:48:03 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036638

Secondary Accession Numbers

HMDB36638

Metabolite Identification

Common Name

Albigenic acid

Description

Albigenic acid, also known as albigenate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Albigenic acid.

Structure

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


  Mrv0541 01101308152D          

 34 38  0  0  0  0            999 V2000
   -3.1616    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1616   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7327    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    0.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0182    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.7523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3037    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.7523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1252    1.5774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1252    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    4.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 17 32  1  6  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END

HMDB0036638
     RDKit          3D
Albigenic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    4.6296   -2.2829   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -0.7991   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.5342   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -0.4296    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.8476    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.2112    0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5233    2.6295    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    3.5200    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    2.9614   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    0.3254   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.1157   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.0003   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.4474   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3466   -2.1855    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -1.1362   -0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0000   -1.4454   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    0.2726   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.0293   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.8817    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    0.5462   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6591    0.6587    0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3089    2.0243   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.1799    0.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5874   -0.9990    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.3125    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.1782    1.9293 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1024    0.1271    2.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.0695   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.5079   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7236   -1.9030   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5675   -2.7616    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -1.3195    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9593   -1.3345   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429    0.3746   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    1.6856   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6189    2.8623    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.0516   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -1.8541    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1656   -0.7336   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  1
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END


  Mrv0541 01101308152D          

 34 38  0  0  0  0            999 V2000
   -3.1616    0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  1  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  1  0  0  0
 10 27  1  1  0  0  0
 13 28  1  6  0  0  0
 18 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 17 32  1  6  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036638

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)=C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20?,21?,22-,23+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
NOHMTCLUYAVQEY-YLOHOTJZSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.55498925095367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.320364541666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.625901476281818

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5540227252953915

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351236082273467

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
134.8734

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036638
     RDKit          3D
Albigenic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    4.6296   -2.2829   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -0.7991   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.5342   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -0.4296    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.8476    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.2112    0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5233    2.6295    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    3.5200    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    2.9614   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    0.3254   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.1157   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.0003   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.4474   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.2462   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.6290   -0.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0804   -0.9998   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -1.7725    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -2.1855    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -1.1362   -0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0000   -1.4454   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    0.2726   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.0293   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.8817    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    0.5462   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    1.1561    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    0.9469    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    0.6587    0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3089    2.0243   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.1799    0.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5874   -0.9990    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.3125    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.1782    1.9293 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1024    0.1271    2.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.0695   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.5079   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -2.8903   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -2.5370   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -1.4633   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    0.1305   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.0071   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -1.2630    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -0.3915    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294    1.6571    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257    0.8085    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.4082   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -0.4492   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.9030   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.2529   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -1.9321   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.3017   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.2475   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.9561   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -2.0396   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -2.6817    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -1.4977    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -3.0074   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.7616    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -1.3195    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9593   -1.3345   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429    0.3746   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    1.6856   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    1.7484   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    1.8881    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    0.9685    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    0.1614    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    1.3323   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    2.2615    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    0.7804    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    1.9206    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.2471    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    2.0960   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    2.8623    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.0516   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -1.8541    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.7785    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -1.4422    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    2.3118    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    1.2595    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    2.1081    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.7109    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    0.8672   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.7336   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 10 34  1  0
 34  2  1  0
 32  6  1  0
 29 11  1  0
 27 14  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  1
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -5.902   1.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.235   0.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.235  -0.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.902  -1.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.568  -0.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.568   0.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.234   1.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.234  -1.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.901  -0.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.901   0.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.901   3.714   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.234   2.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.567   1.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.567   2.944   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.767   3.714   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.767   0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.100   1.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.100   2.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.100   6.024   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.767   5.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.434   3.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.434   5.254   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.569  -1.676   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.902  -3.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.235  -2.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.568   2.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.901   2.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.567  -0.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.434   2.174   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.768   2.944   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.434   0.634   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.100  -0.136   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.100   7.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.767   6.794   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   24   25                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   26                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   13   27                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14   28                                             
CONECT   14   11   13   15                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   21   15   29                                             
CONECT   19   20   22   33   34                                             
CONECT   20   15   19                                                       
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   13                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   17                                                            
CONECT   33   19                                                            
CONECT   34   19                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0036638
HETATM    1  C1  UNL     1       4.630  -2.283  -1.109  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.929  -0.799  -1.080  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.993  -0.534  -2.140  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.408  -0.430   0.276  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.965   0.848   0.845  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.511   1.211   0.645  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.523   2.630   0.167  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.982   3.520   0.846  1.00  0.00           O  
HETATM    9  O2  UNL     1       4.142   2.961  -1.040  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.852   0.325  -0.330  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.633  -0.116  -0.210  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.111  -1.000  -1.279  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.292  -1.447  -0.984  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.172  -0.246  -0.722  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.620  -0.629  -0.613  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.080  -1.000  -2.026  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.927  -1.772   0.270  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.347  -2.186   0.186  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.353  -1.136  -0.120  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.000  -1.445  -1.347  1.00  0.00           O  
HETATM   21  C18 UNL     1      -4.915   0.273  -0.051  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.606   1.029  -1.198  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.524   0.882   1.226  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.448   0.546  -0.153  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.990   1.156   1.135  1.00  0.00           C  
HETATM   26  C23 UNL     1      -1.549   0.947   1.475  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.659   0.659   0.326  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.309   2.024  -0.301  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.685   0.180   0.905  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.587  -0.999   1.794  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.279   1.313   1.714  1.00  0.00           C  
HETATM   32  C29 UNL     1       2.741   1.178   1.929  1.00  0.00           C  
HETATM   33  O4  UNL     1       3.102   0.127   2.757  1.00  0.00           O  
HETATM   34  C30 UNL     1       3.676  -0.069  -1.513  1.00  0.00           C  
HETATM   35  H1  UNL     1       3.867  -2.508  -0.329  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.536  -2.890  -0.897  1.00  0.00           H  
HETATM   37  H3  UNL     1       4.171  -2.537  -2.088  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.387  -1.463  -2.571  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.617   0.130  -2.945  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.833   0.007  -1.649  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.218  -1.263   1.004  1.00  0.00           H  
HETATM   42  H8  UNL     1       6.538  -0.391   0.217  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.629   1.657   0.491  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.126   0.808   1.959  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.037   3.408  -1.003  1.00  0.00           H  
HETATM   46  H12 UNL     1       1.086  -0.449  -2.245  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.724  -1.903  -1.442  1.00  0.00           H  
HETATM   48  H14 UNL     1      -0.356  -2.253  -0.250  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.633  -1.932  -1.949  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.113   0.302  -1.717  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.787  -0.247  -2.434  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.220  -0.956  -2.762  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.430  -2.040  -2.091  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.298  -2.682   0.101  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.718  -1.498   1.344  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.409  -3.007  -0.592  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.568  -2.762   1.139  1.00  0.00           H  
HETATM   58  H24 UNL     1      -6.198  -1.319   0.621  1.00  0.00           H  
HETATM   59  H25 UNL     1      -6.959  -1.335  -1.322  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.043   0.375  -1.947  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.429   1.686  -0.840  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.880   1.748  -1.682  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.195   1.888   1.434  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.629   0.968   0.984  1.00  0.00           H  
HETATM   65  H31 UNL     1      -5.508   0.161   2.067  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.238   1.332  -0.944  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.230   2.262   1.098  1.00  0.00           H  
HETATM   68  H34 UNL     1      -3.582   0.780   1.996  1.00  0.00           H  
HETATM   69  H35 UNL     1      -1.188   1.921   1.937  1.00  0.00           H  
HETATM   70  H36 UNL     1      -1.430   0.247   2.351  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.984   2.096  -1.207  1.00  0.00           H  
HETATM   72  H38 UNL     1      -0.619   2.862   0.334  1.00  0.00           H  
HETATM   73  H39 UNL     1       0.702   2.052  -0.693  1.00  0.00           H  
HETATM   74  H40 UNL     1       1.251  -1.854   1.464  1.00  0.00           H  
HETATM   75  H41 UNL     1       0.954  -0.778   2.846  1.00  0.00           H  
HETATM   76  H42 UNL     1      -0.395  -1.442   1.963  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.086   2.312   1.284  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.785   1.260   2.730  1.00  0.00           H  
HETATM   79  H45 UNL     1       3.057   2.108   2.493  1.00  0.00           H  
HETATM   80  H46 UNL     1       3.287  -0.711   2.308  1.00  0.00           H  
HETATM   81  H47 UNL     1       4.023   0.867  -1.998  1.00  0.00           H  
HETATM   82  H48 UNL     1       3.166  -0.734  -2.219  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   34
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   10   32
CONECT    7    8    8    9
CONECT    9   45
CONECT   10   11   11   34
CONECT   11   12   29
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   27   50
CONECT   15   16   17   24
CONECT   16   51   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   23   24
CONECT   22   60   61   62
CONECT   23   63   64   65
CONECT   24   25   66
CONECT   25   26   67   68
CONECT   26   27   69   70
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30   31
CONECT   30   74   75   76
CONECT   31   32   77   78
CONECT   32   33   79
CONECT   33   80
CONECT   34   81   82
END

HMDB0036638
     RDKit          3D
Albigenic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    4.6296   -2.2829   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -0.7991   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.5342   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078   -0.4296    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.8476    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    1.2112    0.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5233    2.6295    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    3.5200    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    2.9614   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519    0.3254   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.1157   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -1.0003   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.4474   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.2462   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202   -0.6290   -0.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0804   -0.9998   -2.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -1.7725    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -2.1855    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -1.1362   -0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0000   -1.4454   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    0.2726   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    1.0293   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.8817    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    0.5462   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901    1.1561    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    0.9469    1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    0.6587    0.3258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3089    2.0243   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.1799    0.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5874   -0.9990    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.3125    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    1.1782    1.9293 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1024    0.1271    2.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.0695   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.5079   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -2.8903   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -2.5370   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -1.4633   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    0.1305   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.0071   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -1.2630    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -0.3915    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294    1.6571    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257    0.8085    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.4082   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -0.4492   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -1.9030   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.2529   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328   -1.9321   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    0.3017   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.2475   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202   -0.9561   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -2.0396   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -2.6817    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -1.4977    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -3.0074   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.7616    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -1.3195    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9593   -1.3345   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429    0.3746   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    1.6856   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    1.7484   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    1.8881    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289    0.9685    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082    0.1614    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    1.3323   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    2.2615    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    0.7804    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    1.9206    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.2471    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    2.0960   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    2.8623    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    2.0516   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -1.8541    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -0.7785    2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -1.4422    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    2.3118    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    1.2595    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    2.1081    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.7109    2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    0.8672   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.7336   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 10 34  1  0
 34  2  1  0
 32  6  1  0
 29 11  1  0
 27 14  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  9 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  1
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  1
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Albigenate	Generator
(4AR,5R,6as,6BR,10S,12ar)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

664-40-4

SMILES

CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)=C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20?,21?,22-,23+,27-,28+,29+,30+/m0/s1

InChI Key

NOHMTCLUYAVQEY-YLOHOTJZSA-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
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036638)
Cell membrane (HMDB: HMDB0036638)

Cellular substructure

Extracellular (HMDB: HMDB0036638)
Membrane (HMDB: HMDB0036638)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036638)

Source

Endogenous

Endogenous (HMDB: HMDB0036638)

Animal

Animal (HMDB: HMDB0036638)

Exogenous

Food

Food (HMDB: HMDB0036638)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036638)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036638)

Cellular process

Cell signaling (HMDB: HMDB0036638)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036638)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036638)

Nutrient

Nutrient (HMDB: HMDB0036638)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036638)

Emulsifier (HMDB: HMDB0036638)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	246 - 248 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0031 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0049 g/L	ALOGPS
logP	5.44	ALOGPS
logP	5.32	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.87 m³·mol⁻¹	ChemAxon
Polarizability	55.55 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]+	203.709	31661259
DarkChem	[M-H]-	196.488	31661259
DeepCCS	[M-2H]-	252.48	30932474
DeepCCS	[M+Na]+	226.811	30932474
AllCCS	[M+H]+	217.9	32859911
AllCCS	[M+H-H2O]+	216.3	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.7	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Albigenic acid	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)=C2C1)C(O)=O	2947.6	Standard polar	33892256
Albigenic acid	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)=C2C1)C(O)=O	3657.3	Standard non polar	33892256
Albigenic acid	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)=C2C1)C(O)=O	3858.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Albigenic acid,1TMS,isomer #1	CC1(C)CC[C@@]2(C(=O)O)C(=C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C)C1	3862.3	Semi standard non polar	33892256
Albigenic acid,1TMS,isomer #2	CC1(C)CC[C@@]2(C(=O)O)C(=C3CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1	3847.5	Semi standard non polar	33892256
Albigenic acid,1TMS,isomer #3	CC1(C)CC[C@@]2(C(=O)O[Si](C)(C)C)C(=C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1	3769.4	Semi standard non polar	33892256
Albigenic acid,2TMS,isomer #1	CC1(C)CC[C@@]2(C(=O)O[Si](C)(C)C)C(=C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C)C1	3728.7	Semi standard non polar	33892256
Albigenic acid,2TMS,isomer #2	CC1(C)CC[C@@]2(C(=O)O)C(=C3CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C)C1	3811.9	Semi standard non polar	33892256
Albigenic acid,2TMS,isomer #3	CC1(C)CC[C@@]2(C(=O)O[Si](C)(C)C)C(=C3CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1	3719.0	Semi standard non polar	33892256
Albigenic acid,3TMS,isomer #1	CC1(C)CC[C@@]2(C(=O)O[Si](C)(C)C)C(=C3CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C)C1	3669.6	Semi standard non polar	33892256
Albigenic acid,1TBDMS,isomer #1	CC1(C)CC[C@@]2(C(=O)O)C(=C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1	4070.5	Semi standard non polar	33892256
Albigenic acid,1TBDMS,isomer #2	CC1(C)CC[C@@]2(C(=O)O)C(=C3CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1	4067.7	Semi standard non polar	33892256
Albigenic acid,1TBDMS,isomer #3	CC1(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)C(=C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1	4015.3	Semi standard non polar	33892256
Albigenic acid,2TBDMS,isomer #1	CC1(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)C(=C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1	4176.6	Semi standard non polar	33892256
Albigenic acid,2TBDMS,isomer #2	CC1(C)CC[C@@]2(C(=O)O)C(=C3CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1	4226.9	Semi standard non polar	33892256
Albigenic acid,2TBDMS,isomer #3	CC1(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)C(=C3CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1	4172.3	Semi standard non polar	33892256
Albigenic acid,3TBDMS,isomer #1	CC1(C)CC[C@@]2(C(=O)O[Si](C)(C)C(C)(C)C)C(=C3CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O[Si](C)(C)C(C)(C)C)C1	4297.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Albigenic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar0-0023900000-86f31ed5db69a100b048	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albigenic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1010029000-fdbf0e05f0466c5ed675	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albigenic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albigenic 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-aae81664e8dfa90379ba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 20V, Positive-QTOF	splash10-0a4r-1001900000-1cc3d2cd60e47e13141e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 40V, Positive-QTOF	splash10-0a4i-4268900000-79e81dcc76d81ba650ad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 10V, Negative-QTOF	splash10-00di-0000900000-6faa12f10deddbd42d55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 20V, Negative-QTOF	splash10-0a6r-0000900000-ed495c99e308c636f18a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 40V, Negative-QTOF	splash10-0bvi-1000900000-30a53578f0110ea7e327	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 10V, Negative-QTOF	splash10-00di-0000900000-17044c1074a3b861d9e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 20V, Negative-QTOF	splash10-0adi-0000900000-6f003cb9e0440cfca48b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 40V, Negative-QTOF	splash10-0a4i-0000900000-e9eb1e948eaae36d1815	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 10V, Positive-QTOF	splash10-00di-0000900000-e4080cd9402782931f77	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 20V, Positive-QTOF	splash10-0ab9-0317900000-33b08ef25316af487ca0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albigenic acid 40V, Positive-QTOF	splash10-0zmi-1933000000-feda1a0e8970d49ac517	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

FDB015558

KNApSAcK ID

C00054175

Chemspider ID

35014174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752020

PDB ID

Not Available

ChEBI ID

168112

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856151

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 Albigenic acid (HMDB0036638)

MOL for HMDB0036638 (Albigenic acid)

3D MOL for HMDB0036638 (Albigenic acid)

3D SDF for HMDB0036638 (Albigenic acid)

3D-SDF for HMDB0036638 (Albigenic acid)

PDB for HMDB0036638 (Albigenic acid)

3D PDB for HMDB0036638 (Albigenic acid)

SMILES for HMDB0036638 (Albigenic acid)

INCHI for HMDB0036638 (Albigenic acid)

Structure for HMDB0036638 (Albigenic acid)

3D Structure for HMDB0036638 (Albigenic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra