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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:53:57 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034964

Secondary Accession Numbers

HMDB34964

Metabolite Identification

Common Name

alpha-Elemolic acid

Description

alpha-Elemolic acid, also known as a-elemolate or α-elemolic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. alpha-Elemolic 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 02241219152D          

 35 38  0  0  1  0            999 V2000
    4.3995    1.4746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8844    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    0.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7011   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    1.2197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7011    2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -0.0178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4714    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -0.8428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6720   -1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -0.8428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1859   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    2.2592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4614    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233    3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    4.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262    4.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    3.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714   -1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    1.4746    0.0000 H   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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 21 34  1  6  0  0  0
  1 35  1  1  0  0  0
M  END

HMDB0034964
     RDKit          3D
alpha-Elemolic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    8.6531   -0.7726    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.2237    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168    1.6455   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057   -0.1439    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    0.7897    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707    0.6429    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.6863    0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3580   -1.7431   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -1.5167   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -2.9853    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -0.8918   -0.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1617   -0.6897   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.2038   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.6650   -0.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1326   -2.1521   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.0297   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.1689    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001   -0.3427    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.7043    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.2053    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097    1.2824    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -0.2340    0.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8982   -1.6259    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    0.0256    1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    0.3734    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2810    0.9169    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    0.9429   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    2.4318   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.4816   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.8149   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4440    0.5492   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.9206   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -1.7132    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082   -0.3344    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7766   -1.0105   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    1.7881   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    1.9167   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    2.3493    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181   -1.1934    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    0.7172    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.8573    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.4887    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.7877   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -0.9376    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -3.1844    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.0219   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.0551   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.6343   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.8724   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.6998   -3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -2.6803   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -2.6122   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -2.4278   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.5784    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -1.1499    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.2088    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.7837    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    1.8037   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.7423    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    1.5804    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -1.6352   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -2.1244    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.2525   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -0.9418    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.8107    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    1.4223    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319   -0.2658    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458   -0.8010    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9511    0.6756    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    2.6163   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    2.6566    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    3.0010   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -0.1268   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.0986   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556    1.3456   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    1.7830   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5252    0.7236   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
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 19 20  1  0
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 32 33  1  0
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 31 22  1  0
 20 14  1  0
 33 16  1  0
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 26 69  1  6
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 29 71  1  0
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 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv0541 02241219152D          

 35 38  0  0  1  0            999 V2000
    4.3995    1.4746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8844    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    0.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7011   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4614    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233    3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    4.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1024    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2245    1.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 21 34  1  6  0  0  0
  1 35  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0034964

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@]1([H])CC3)[C@H](CCC=C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1

> <INCHI_KEY>
NBSBUIQBEPROBM-IMJUUJEHSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.62187873935494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.642397938

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.553786825962863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851684068156024

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069745953988422

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
136.23600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-elemolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034964
     RDKit          3D
alpha-Elemolic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    8.6531   -0.7726    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.2237    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168    1.6455   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057   -0.1439    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    0.7897    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707    0.6429    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.6863    0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3580   -1.7431   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -1.5167   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -2.9853    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -0.8918   -0.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1617   -0.6897   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.2038   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.6650   -0.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1326   -2.1521   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.0297   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.1689    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001   -0.3427    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.7043    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.2053    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097    1.2824    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -0.2340    0.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8982   -1.6259    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    0.0256    1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    0.3734    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.2507    0.8858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2810    0.9169    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    0.9429   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    2.4318   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.4816   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.8149   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4440    0.5492   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.9206   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -1.7132    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082   -0.3344    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7766   -1.0105   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    1.7881   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    1.9167   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    2.3493    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181   -1.1934    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    0.7172    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.8573    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.4887    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.7877   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -0.9376    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -3.1844    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.0219   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.0551   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.6343   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.8724   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.6998   -3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -2.6803   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -2.6122   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -2.4278   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.5784    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -1.1499    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.2088    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.7837    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    1.8037   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.7423    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    1.5804    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -1.6352   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -2.1244    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.2525   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -0.9418    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.8107    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    1.4223    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319   -0.2658    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458   -0.8010    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9511    0.6756    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    2.6163   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    2.6566    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    3.0010   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -0.1268   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.0986   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556    1.3456   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    1.7830   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.5204   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.2057   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    1.9910   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    0.7236   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 11  1  0
 31 22  1  0
 20 14  1  0
 33 16  1  0
  1 34  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
  7 45  1  1
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.212   2.753   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.118   1.507   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.212   0.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.748   0.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.909  -0.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.414  -0.033   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.080   0.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.080   2.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.414   3.047   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.748   2.277   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.909   3.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.747  -0.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.747   1.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.413   0.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.079  -0.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.079  -1.573   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.254  -2.343   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.413  -2.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.423  -3.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.593  -3.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.747  -1.573   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.080  -2.343   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.414  -1.573   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.688   4.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.195   4.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.670   6.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.177   6.322   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.653   7.787   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.159   8.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.622   8.931   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.658   5.362   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.134   6.826   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.151   5.041   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       2.747  -3.113   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.752   2.753   0.000  0.00  0.00           H+0
CONECT    1    2   10   24   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   10                                             
CONECT    5    4                                                            
CONECT    6    4    7   23                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    1    4   11                                             
CONECT   11   10                                                            
CONECT   12    7   13   14   21                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   12   22   34                                             
CONECT   22   21   23                                                       
CONECT   23   22    6                                                       
CONECT   24    1   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   21                                                            
CONECT   35    1                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0034964
HETATM    1  C1  UNL     1       8.653  -0.773   0.148  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.578   0.224   0.333  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.817   1.645  -0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.406  -0.144   0.856  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.312   0.790   1.062  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.071   0.643   0.242  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.423  -0.686   0.374  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.358  -1.743  -0.155  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.126  -1.517  -1.120  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.365  -2.985   0.431  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.131  -0.892  -0.309  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.162  -0.690  -1.818  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.748  -0.204  -2.178  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.034  -0.665  -0.995  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.133  -2.152  -1.040  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.316   0.030  -0.756  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.902  -0.169   0.412  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.100  -0.343   1.653  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.324  -0.704   1.424  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.911  -0.205   0.147  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.910   1.282   0.184  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.380  -0.234   0.538  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.898  -1.626   0.191  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.796   0.026   1.968  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.237   0.373   2.129  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.060   0.251   0.886  1.00  0.00           C  
HETATM   27  O3  UNL     1      -7.281   0.917   1.140  1.00  0.00           O  
HETATM   28  C25 UNL     1      -5.444   0.943  -0.306  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.789   2.432  -0.148  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.155   0.482  -1.556  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.962   0.815  -0.366  1.00  0.00           C  
HETATM   32  C29 UNL     1      -3.444   0.549  -1.779  1.00  0.00           C  
HETATM   33  C30 UNL     1      -1.963   0.921  -1.748  1.00  0.00           C  
HETATM   34  H1  UNL     1       8.435  -1.713   0.694  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.608  -0.334   0.518  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.777  -1.010  -0.943  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.865   1.788  -0.399  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.125   1.917  -0.901  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.652   2.349   0.766  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.318  -1.193   1.164  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.963   0.717   2.147  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.679   1.857   0.908  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.410   1.489   0.539  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.416   0.788  -0.829  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.358  -0.938   1.478  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.601  -3.184   1.391  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.883  -2.022  -0.209  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.907   0.055  -2.120  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.305  -1.634  -2.376  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.729   0.872  -2.354  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.378  -0.700  -3.098  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.080  -2.680  -0.094  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.646  -2.612  -1.710  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.112  -2.428  -1.499  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.180   0.578   2.280  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.613  -1.150   2.250  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.930  -0.209   2.246  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.459  -1.784   1.625  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.411   1.804  -0.625  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.185   1.742   1.146  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.190   1.580   0.059  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.534  -1.635  -0.701  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.382  -2.124   1.056  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.010  -2.252  -0.049  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.617  -0.942   2.523  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.196   0.811   2.462  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.366   1.422   2.517  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.732  -0.266   2.906  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.346  -0.801   0.674  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.951   0.676   0.433  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.844   2.616  -0.426  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.675   2.657   0.925  1.00  0.00           H  
HETATM   73  H40 UNL     1      -5.062   3.001  -0.747  1.00  0.00           H  
HETATM   74  H41 UNL     1      -7.057  -0.127  -1.317  1.00  0.00           H  
HETATM   75  H42 UNL     1      -5.539  -0.099  -2.240  1.00  0.00           H  
HETATM   76  H43 UNL     1      -6.556   1.346  -2.163  1.00  0.00           H  
HETATM   77  H44 UNL     1      -3.463   1.783  -0.061  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.478  -0.520  -2.042  1.00  0.00           H  
HETATM   79  H46 UNL     1      -3.990   1.206  -2.475  1.00  0.00           H  
HETATM   80  H47 UNL     1      -1.943   1.991  -1.488  1.00  0.00           H  
HETATM   81  H48 UNL     1      -1.525   0.724  -2.756  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4    4
CONECT    3   37   38   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   11   45
CONECT    8    9    9   10
CONECT   10   46
CONECT   11   12   20   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   16   20
CONECT   15   52   53   54
CONECT   16   17   17   33
CONECT   17   18   22
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21
CONECT   21   59   60   61
CONECT   22   23   24   31
CONECT   23   62   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28   69
CONECT   27   70
CONECT   28   29   30   31
CONECT   29   71   72   73
CONECT   30   74   75   76
CONECT   31   32   77
CONECT   32   33   78   79
CONECT   33   80   81
END

HMDB0034964
     RDKit          3D
alpha-Elemolic acid
 81 84  0  0  0  0  0  0  0  0999 V2000
    8.6531   -0.7726    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778    0.2237    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168    1.6455   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057   -0.1439    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    0.7897    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707    0.6429    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.6863    0.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3580   -1.7431   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -1.5167   -1.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -2.9853    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -0.8918   -0.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1617   -0.6897   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -0.2038   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -0.6650   -0.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1326   -2.1521   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.0297   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.1689    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001   -0.3427    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -0.7043    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.2053    0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9097    1.2824    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799   -0.2340    0.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8982   -1.6259    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962    0.0256    1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373    0.3734    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.2507    0.8858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2810    0.9169    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4439    0.9429   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889    2.4318   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.4816   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    0.8149   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4440    0.5492   -1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630    0.9206   -1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -1.7132    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082   -0.3344    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7766   -1.0105   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    1.7881   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250    1.9167   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    2.3493    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181   -1.1934    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    0.7172    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.8573    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.4887    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    0.7877   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -0.9376    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -3.1844    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.0219   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.0551   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.6343   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.8724   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.6998   -3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -2.6803   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -2.6122   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -2.4278   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.5784    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -1.1499    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.2088    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -1.7837    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    1.8037   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.7423    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    1.5804    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342   -1.6352   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -2.1244    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.2525   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -0.9418    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.8107    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661    1.4223    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319   -0.2658    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458   -0.8010    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9511    0.6756    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    2.6163   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    2.6566    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    3.0010   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -0.1268   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.0986   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556    1.3456   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    1.7830   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.5204   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.2057   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    1.9910   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    0.7236   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 20 11  1  0
 31 22  1  0
 20 14  1  0
 33 16  1  0
  1 34  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
  7 45  1  1
 10 46  1  0
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  6
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  1
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Elemolate	Generator
a-Elemolic acid	Generator
alpha-Elemolate	Generator
Α-elemolate	Generator
Α-elemolic acid	Generator
alpha-Elemenadienolic acid	HMDB
Elemadienolic acid	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

(2S)-2-[(2S,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

Traditional Name

α-elemolic acid

CAS Registry Number

28282-27-1

SMILES

[H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@]1([H])CC3)[C@H](CCC=C(C)C)C(O)=O

InChI Identifier

InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1

InChI Key

NBSBUIQBEPROBM-IMJUUJEHSA-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

triterpenoid (CHEBI:10274 )
Dammarenes (C08623 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034964)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034964)

Source

Endogenous

Endogenous (HMDB: HMDB0034964)

Plant

Plant (HMDB: HMDB0034964)

Animal

Animal (HMDB: HMDB0034964)

Exogenous

Food

Food (HMDB: HMDB0034964)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034964)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034964)

Cellular process

Cell signaling (HMDB: HMDB0034964)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034964)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034964)

Nutrient

Nutrient (HMDB: HMDB0034964)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034964)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0034964)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 224 °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	0.0025 g/L	ALOGPS
logP	6.62	ALOGPS
logP	6.64	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.24 m³·mol⁻¹	ChemAxon
Polarizability	55.62 Å³	ChemAxon
Number of Rings	4	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]+	211.487	31661259
DarkChem	[M-H]-	202.444	31661259
DeepCCS	[M-2H]-	255.266	30932474
DeepCCS	[M+Na]+	229.701	30932474
AllCCS	[M+H]+	216.6	32859911
AllCCS	[M+H-H2O]+	214.9	32859911
AllCCS	[M+NH4]+	218.2	32859911
AllCCS	[M+Na]+	218.7	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	219.9	32859911
AllCCS	[M+HCOO]-	222.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Elemolic acid	[H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@]1([H])CC3)[C@H](CCC=C(C)C)C(O)=O	3455.1	Standard polar	33892256
alpha-Elemolic acid	[H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@]1([H])CC3)[C@H](CCC=C(C)C)C(O)=O	3485.1	Standard non polar	33892256
alpha-Elemolic acid	[H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@]1([H])CC3)[C@H](CCC=C(C)C)C(O)=O	3619.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Elemolic acid,1TMS,isomer #1	CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3691.1	Semi standard non polar	33892256
alpha-Elemolic acid,1TMS,isomer #2	CC(C)=CCC[C@H](C(=O)O[Si](C)(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3	3592.0	Semi standard non polar	33892256
alpha-Elemolic acid,2TMS,isomer #1	CC(C)=CCC[C@H](C(=O)O[Si](C)(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3	3556.4	Semi standard non polar	33892256
alpha-Elemolic acid,1TBDMS,isomer #1	CC(C)=CCC[C@H](C(=O)O)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	3910.4	Semi standard non polar	33892256
alpha-Elemolic acid,1TBDMS,isomer #2	CC(C)=CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3	3846.3	Semi standard non polar	33892256
alpha-Elemolic acid,2TBDMS,isomer #1	CC(C)=CCC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC3	4063.1	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 - alpha-Elemolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-2014900000-d0edac78ae2288812cd8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Elemolic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-3001290000-59253c4cd87b3df00995	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Elemolic 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 - alpha-Elemolic acid 10V, Positive-QTOF	splash10-052r-0002900000-46c4e188726fb6aa1944	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 20V, Positive-QTOF	splash10-02h4-3019700000-679925aba5326a23c222	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 40V, Positive-QTOF	splash10-00ke-6289200000-1ad09b380b95a0118c79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 10V, Negative-QTOF	splash10-0a4i-0001900000-d2995a06d3427ca9af9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 20V, Negative-QTOF	splash10-06r6-1104900000-3fe3589db6c913a8fb0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 40V, Negative-QTOF	splash10-0002-4129300000-ed66d17bdf849d484323	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 10V, Positive-QTOF	splash10-00kb-1049200000-bc5dce91a28f1b059a09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 20V, Positive-QTOF	splash10-05ot-9211000000-00517d76946f095c97c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 40V, Positive-QTOF	splash10-0005-9101000000-9696ffa7d9cd3dffceca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 10V, Negative-QTOF	splash10-0a4i-0000900000-7fa08252a20d575365e0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 20V, Negative-QTOF	splash10-03di-0003900000-f72a2892d45908a2f3bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Elemolic acid 40V, Negative-QTOF	splash10-03dj-4009600000-e8ec9f285dc13bb2adb0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441677

PDB ID

Not Available

ChEBI ID

10274

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 alpha-Elemolic acid (HMDB0034964)

MOL for HMDB0034964 (alpha-Elemolic acid)

3D MOL for HMDB0034964 (alpha-Elemolic acid)

3D SDF for HMDB0034964 (alpha-Elemolic acid)

3D-SDF for HMDB0034964 (alpha-Elemolic acid)

PDB for HMDB0034964 (alpha-Elemolic acid)

3D PDB for HMDB0034964 (alpha-Elemolic acid)

SMILES for HMDB0034964 (alpha-Elemolic acid)

INCHI for HMDB0034964 (alpha-Elemolic acid)

Structure for HMDB0034964 (alpha-Elemolic acid)

3D Structure for HMDB0034964 (alpha-Elemolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra