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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:51:35 UTC

Update Date

2022-03-07 02:55:25 UTC

HMDB ID

HMDB0037607

Secondary Accession Numbers

HMDB37607

Metabolite Identification

Common Name

Ganolucidic acid E

Description

Ganolucidic acid E, also known as ganolucidate e, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Ganolucidic acid E.

Structure

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


  Mrv0541 05061309532D          

 35 38  0  0  0  0            999 V2000
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -1.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -2.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
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 25 21  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
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 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 21  2  0  0  0  0
 32 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
M  END

HMDB0037607
     RDKit          3D
Ganolucidic acid E
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.4873    0.5593    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015   -0.2590    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2692    0.4947   -2.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    1.0900   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8316    1.0195    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
M  END


  Mrv0541 05061309532D          

 35 38  0  0  0  0            999 V2000
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 21  2  0  0  0  0
 32 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 26  2  0  0  0  0
 35 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037607

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)19-11-12-22-27(3,4)23(32)13-14-28(22,5)25(19)21(31)16-29(20,30)6/h10,17,20,22,24,33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10-

> <INCHI_KEY>
XRBLVCACUHPHDE-ZDLGFXPLSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.6674

> <EXACT_MASS>
484.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.44394822200886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.5637983973333345

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.59548023706034

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656695686068753

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43903751621826126

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
137.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037607
     RDKit          3D
Ganolucidic acid E
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.4873    0.5593    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015   -0.2590    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613    0.3940    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -0.1944   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.1770    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.4511   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9680   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -0.2698   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -1.0501   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    0.0575   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    0.4947   -2.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    1.0900   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    2.4036   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    0.7485   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    0.4049    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.2742    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.5420    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.1627    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    1.0195    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    2.2697   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.1420    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -0.4667    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    1.4850    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.5125    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    0.2114    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688    0.1456    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -1.0357    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702   -1.4303   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.1852    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -0.7623   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -0.3198   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    0.7959   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106   -1.6876    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364   -2.1523    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311   -2.6120    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    1.1144    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -0.0789    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785    1.3242    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    1.5142    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.3681   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -1.2442   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.2651    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -0.2514    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -0.1607   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -2.5475   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -2.2194    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -2.3479   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.8909    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -1.7424   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -1.4683   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -0.3724   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.4033   -3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    3.1965   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    2.7037   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    2.2088   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.7696    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    2.1959    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.5486    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.3116   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    3.1141   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.4758    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.2754    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -0.5071    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    1.8034    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    2.3144    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    2.2658    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.8910   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -1.9266   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846   -0.5864   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781   -2.2136   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3438   -2.9939    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -2.7136    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235   -1.8640    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -1.7610    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.1963   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -0.0029   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    1.8140   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    0.7066   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -3.5053    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  2  0
 33 35  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.032  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.079  -1.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.083  -0.412   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.609  -0.202   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.554  -1.418   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.973  -2.844   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.448  -3.055   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.919  -4.060   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   10                                                       
CONECT    9    8   17                                                       
CONECT   10    8   18                                                       
CONECT   11   12   19                                                       
CONECT   12   11   22                                                       
CONECT   13   14   23                                                       
CONECT   14   13   28                                                       
CONECT   15   20   24                                                       
CONECT   16   21   29                                                       
CONECT   17    1    9   20                                                  
CONECT   18    2   10   26                                                  
CONECT   19   11   25   30                                                  
CONECT   20   15   17   29                                                  
CONECT   21   16   25   31                                                  
CONECT   22   12   27   28                                                  
CONECT   23   13   27   32                                                  
CONECT   24   15   30   33                                                  
CONECT   25   19   21   28                                                  
CONECT   26   18   34   35                                                  
CONECT   27    3    4   22   23                                             
CONECT   28    5   14   22   25                                             
CONECT   29    6   16   20   30                                             
CONECT   30    7   19   24   29                                             
CONECT   31   21                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   26                                                            
CONECT   35   26                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0037607
HETATM    1  C1  UNL     1       8.487   0.559   1.719  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.401  -0.259   1.018  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.461   0.394   0.418  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.337  -0.194  -0.310  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.988   0.177   0.364  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.896  -0.451  -0.426  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.169  -1.968  -0.383  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.509  -0.270  -0.019  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.664  -1.050  -1.048  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.244   0.058  -2.021  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.269   0.495  -2.818  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.237   1.090  -1.024  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.291   2.404  -1.766  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.598   0.749  -0.595  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.971   0.405   0.615  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.931   0.274   1.627  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.028  -0.542   2.588  1.00  0.00           O  
HETATM   18  C16 UNL     1       0.239   1.163   1.447  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.832   1.019   0.028  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.667   2.270  -0.103  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.403   0.142   0.997  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.507  -0.467   2.349  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.094   1.485   1.055  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.435   1.512   0.371  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.105   0.211   0.403  1.00  0.00           C  
HETATM   26  O3  UNL     1      -7.269   0.146   0.752  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.414  -1.036   0.024  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.970  -1.430  -1.351  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.740  -2.185   0.949  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.937  -0.762  -0.079  1.00  0.00           C  
HETATM   31  C28 UNL     1      -3.624  -0.320  -1.457  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.659   0.796  -1.629  1.00  0.00           C  
HETATM   33  C30 UNL     1       7.511  -1.688   1.102  1.00  0.00           C  
HETATM   34  O4  UNL     1       8.536  -2.152   1.745  1.00  0.00           O  
HETATM   35  O5  UNL     1       6.631  -2.612   0.568  1.00  0.00           O  
HETATM   36  H1  UNL     1       8.048   1.114   2.569  1.00  0.00           H  
HETATM   37  H2  UNL     1       9.304  -0.079   2.057  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.879   1.324   1.006  1.00  0.00           H  
HETATM   39  H4  UNL     1       6.489   1.514   0.445  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.346   0.368  -1.319  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.461  -1.244  -0.462  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.030   1.265   0.380  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.082  -0.251   1.396  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.077  -0.161  -1.503  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.270  -2.548  -0.083  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.914  -2.219   0.429  1.00  0.00           H  
HETATM   47  H12 UNL     1       3.565  -2.348  -1.324  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.364  -0.891   0.921  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.256  -1.742  -1.644  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.228  -1.468  -0.586  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.531  -0.372  -2.645  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.045   0.403  -3.796  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.833   3.196  -1.244  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.692   2.704  -2.192  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.904   2.209  -2.698  1.00  0.00           H  
HETATM   56  H21 UNL     1       1.035   0.770   2.137  1.00  0.00           H  
HETATM   57  H22 UNL     1      -0.038   2.196   1.645  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.119   2.549   0.894  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.336   2.312  -0.946  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.920   3.114  -0.229  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.148  -1.476   2.472  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.139   0.275   3.110  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.616  -0.507   2.579  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.289   1.803   2.124  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.440   2.314   0.665  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.086   2.266   0.861  1.00  0.00           H  
HETATM   67  H32 UNL     1      -5.343   1.891  -0.691  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.203  -1.927  -1.975  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.485  -0.586  -1.843  1.00  0.00           H  
HETATM   70  H35 UNL     1      -6.778  -2.214  -1.231  1.00  0.00           H  
HETATM   71  H36 UNL     1      -6.344  -2.994   0.437  1.00  0.00           H  
HETATM   72  H37 UNL     1      -4.844  -2.714   1.322  1.00  0.00           H  
HETATM   73  H38 UNL     1      -6.424  -1.864   1.789  1.00  0.00           H  
HETATM   74  H39 UNL     1      -3.436  -1.761   0.104  1.00  0.00           H  
HETATM   75  H40 UNL     1      -3.248  -1.196  -2.066  1.00  0.00           H  
HETATM   76  H41 UNL     1      -4.548  -0.003  -2.031  1.00  0.00           H  
HETATM   77  H42 UNL     1      -3.151   1.814  -1.656  1.00  0.00           H  
HETATM   78  H43 UNL     1      -2.250   0.707  -2.679  1.00  0.00           H  
HETATM   79  H44 UNL     1       6.443  -3.505   1.014  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   33
CONECT    3    4   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7    8   44
CONECT    7   45   46   47
CONECT    8    9   19   48
CONECT    9   10   49   50
CONECT   10   11   12   51
CONECT   11   52
CONECT   12   13   14   19
CONECT   13   53   54   55
CONECT   14   15   15   32
CONECT   15   16   21
CONECT   16   17   17   18
CONECT   18   19   56   57
CONECT   19   20
CONECT   20   58   59   60
CONECT   21   22   23   30
CONECT   22   61   62   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   26   26   27
CONECT   27   28   29   30
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   31   74
CONECT   31   32   75   76
CONECT   32   77   78
CONECT   33   34   34   35
CONECT   35   79
END

HMDB0037607
     RDKit          3D
Ganolucidic acid E
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.4873    0.5593    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015   -0.2590    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613    0.3940    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -0.1944   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.1770    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.4511   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.9680   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -0.2698   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -1.0501   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    0.0575   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    0.4947   -2.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    1.0900   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    2.4036   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    0.7485   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    0.4049    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.2742    1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.5420    2.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    1.1627    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    1.0195    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    2.2697   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    0.1420    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -0.4667    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    1.4850    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.5125    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    0.2114    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688    0.1456    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -1.0357    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9702   -1.4303   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -2.1852    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -0.7623   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -0.3198   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    0.7959   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106   -1.6876    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364   -2.1523    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311   -2.6120    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    1.1144    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -0.0789    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785    1.3242    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    1.5142    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.3681   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -1.2442   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.2651    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -0.2514    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -0.1607   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -2.5475   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9141   -2.2194    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -2.3479   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.8909    0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -1.7424   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -1.4683   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -0.3724   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    0.4033   -3.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8333    3.1965   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    2.7037   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    2.2088   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.7696    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    2.1959    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.5486    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.3116   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    3.1141   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.4758    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.2754    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -0.5071    2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    1.8034    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    2.3144    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    2.2658    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.8910   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031   -1.9266   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846   -0.5864   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7781   -2.2136   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3438   -2.9939    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -2.7136    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235   -1.8640    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -1.7610    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.1963   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -0.0029   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    1.8140   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    0.7066   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -3.5053    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  2  0
 33 35  1  0
 19  8  1  0
 30 21  1  0
 19 12  1  0
 32 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganolucidate e	Generator
15alpha-Hydroxy-3,11-dioxo-5alpha-lanosta-8,24E-dien-26-Oic acid	HMDB
(2Z)-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₄O₅

Average Molecular Weight

484.6674

Monoisotopic Molecular Weight

484.318874518

IUPAC Name

(2Z)-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2Z)-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

CAS Registry Number

114567-50-9

SMILES

CC(CC\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)19-11-12-22-27(3,4)23(32)13-14-28(22,5)25(19)21(31)16-29(20,30)6/h10,17,20,22,24,33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10-

InChI Key

XRBLVCACUHPHDE-ZDLGFXPLSA-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
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
15-hydroxysteroid
Steroid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037607)

Source

Endogenous

Endogenous (HMDB: HMDB0037607)

Plant

Plant (HMDB: HMDB0037607)

Animal

Animal (HMDB: HMDB0037607)

Exogenous

Food

Food (HMDB: HMDB0037607)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0037607)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037607)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037607)

Lipid metabolism pathway (HMDB: HMDB0037607)

Cellular process

Cell signaling (HMDB: HMDB0037607)

Biochemical process

Lipid transport (HMDB: HMDB0037607)

Role

Biological role

Energy source (HMDB: HMDB0037607)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037607)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	5.39	ALOGPS
logP	5.56	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.65 m³·mol⁻¹	ChemAxon
Polarizability	55.44 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]+	214.109	31661259
DarkChem	[M-H]-	205.268	31661259
DeepCCS	[M-2H]-	251.465	30932474
DeepCCS	[M+Na]+	226.889	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	216.7	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	220.3	32859911
AllCCS	[M+Na-2H]-	222.7	32859911
AllCCS	[M+HCOO]-	225.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.63 minutes	32390414
Predicted by Siyang on May 30, 2022	18.3127 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3324.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	244.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	757.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	804.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1460.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	660.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1707.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	195.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	372.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganolucidic acid E	CC(CC\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3	5011.8	Standard polar	33892256
Ganolucidic acid E	CC(CC\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3	3401.0	Standard non polar	33892256
Ganolucidic acid E	CC(CC\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3	4020.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganolucidic acid E,1TMS,isomer #1	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3979.6	Semi standard non polar	33892256
Ganolucidic acid E,1TMS,isomer #2	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	4038.0	Semi standard non polar	33892256
Ganolucidic acid E,1TMS,isomer #3	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	3919.7	Semi standard non polar	33892256
Ganolucidic acid E,1TMS,isomer #4	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3983.9	Semi standard non polar	33892256
Ganolucidic acid E,2TMS,isomer #1	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3907.2	Semi standard non polar	33892256
Ganolucidic acid E,2TMS,isomer #2	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3806.0	Semi standard non polar	33892256
Ganolucidic acid E,2TMS,isomer #3	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3880.3	Semi standard non polar	33892256
Ganolucidic acid E,2TMS,isomer #4	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	3840.5	Semi standard non polar	33892256
Ganolucidic acid E,2TMS,isomer #5	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3877.1	Semi standard non polar	33892256
Ganolucidic acid E,2TMS,isomer #6	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3757.8	Semi standard non polar	33892256
Ganolucidic acid E,3TMS,isomer #1	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3688.6	Semi standard non polar	33892256
Ganolucidic acid E,3TMS,isomer #1	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3693.3	Standard non polar	33892256
Ganolucidic acid E,3TMS,isomer #2	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3728.9	Semi standard non polar	33892256
Ganolucidic acid E,3TMS,isomer #2	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3612.7	Standard non polar	33892256
Ganolucidic acid E,3TMS,isomer #3	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3671.5	Semi standard non polar	33892256
Ganolucidic acid E,3TMS,isomer #3	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3629.8	Standard non polar	33892256
Ganolucidic acid E,3TMS,isomer #4	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3653.1	Semi standard non polar	33892256
Ganolucidic acid E,3TMS,isomer #4	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3575.6	Standard non polar	33892256
Ganolucidic acid E,4TMS,isomer #1	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3570.5	Semi standard non polar	33892256
Ganolucidic acid E,4TMS,isomer #1	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3593.2	Standard non polar	33892256
Ganolucidic acid E,1TBDMS,isomer #1	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4228.9	Semi standard non polar	33892256
Ganolucidic acid E,1TBDMS,isomer #2	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	4278.7	Semi standard non polar	33892256
Ganolucidic acid E,1TBDMS,isomer #3	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	4180.4	Semi standard non polar	33892256
Ganolucidic acid E,1TBDMS,isomer #4	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	4213.8	Semi standard non polar	33892256
Ganolucidic acid E,2TBDMS,isomer #1	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4395.2	Semi standard non polar	33892256
Ganolucidic acid E,2TBDMS,isomer #2	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4273.3	Semi standard non polar	33892256
Ganolucidic acid E,2TBDMS,isomer #3	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4369.8	Semi standard non polar	33892256
Ganolucidic acid E,2TBDMS,isomer #4	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O	4323.0	Semi standard non polar	33892256
Ganolucidic acid E,2TBDMS,isomer #5	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	4364.4	Semi standard non polar	33892256
Ganolucidic acid E,2TBDMS,isomer #6	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	4257.8	Semi standard non polar	33892256
Ganolucidic acid E,3TBDMS,isomer #1	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4377.3	Semi standard non polar	33892256
Ganolucidic acid E,3TBDMS,isomer #1	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4257.8	Standard non polar	33892256
Ganolucidic acid E,3TBDMS,isomer #2	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4451.4	Semi standard non polar	33892256
Ganolucidic acid E,3TBDMS,isomer #2	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4157.3	Standard non polar	33892256
Ganolucidic acid E,3TBDMS,isomer #3	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4334.0	Semi standard non polar	33892256
Ganolucidic acid E,3TBDMS,isomer #3	C/C(=C/CCC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4147.5	Standard non polar	33892256
Ganolucidic acid E,3TBDMS,isomer #4	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	4341.3	Semi standard non polar	33892256
Ganolucidic acid E,3TBDMS,isomer #4	C/C(=C/CCC(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	4105.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganolucidic acid E GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-0122900000-c00bbbd677c44169ff93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganolucidic acid E GC-MS (2 TMS) - 70eV, Positive	splash10-03di-2121259000-bd45a11dd66ad735ee9b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganolucidic acid E GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 10V, Positive-QTOF	splash10-014r-0000900000-11f81172f9e30333de4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 20V, Positive-QTOF	splash10-02mv-0103900000-f544812bd14ac56a92d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 40V, Positive-QTOF	splash10-06di-4607900000-10f298ed3057f8e6b8de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 10V, Negative-QTOF	splash10-001i-0000900000-9ded364fed282b24f165	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 20V, Negative-QTOF	splash10-00sr-0000900000-06f04b00746fbe9b54bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 40V, Negative-QTOF	splash10-0g4l-4020900000-431e5a376ba58c710202	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 10V, Positive-QTOF	splash10-0002-9202300000-fd30f9fe4fa78b755ed8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 20V, Positive-QTOF	splash10-0005-9004400000-4b7b7172888b19ec64db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 40V, Positive-QTOF	splash10-014l-9214000000-7bae7931bc1714d2027f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 10V, Negative-QTOF	splash10-001i-0000900000-5d9a32665cee1f6c1572	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 20V, Negative-QTOF	splash10-01p9-0000900000-e6b10d34a6c949b86420	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid E 40V, Negative-QTOF	splash10-00dr-2006900000-24aec08aa68a1fc06592	2021-09-24	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

FDB016720

KNApSAcK ID

C00023874

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752214

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862731

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 ]
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Showing metabocard for Ganolucidic acid E (HMDB0037607)

MOL for HMDB0037607 (Ganolucidic acid E)

3D MOL for HMDB0037607 (Ganolucidic acid E)

3D SDF for HMDB0037607 (Ganolucidic acid E)

3D-SDF for HMDB0037607 (Ganolucidic acid E)

PDB for HMDB0037607 (Ganolucidic acid E)

3D PDB for HMDB0037607 (Ganolucidic acid E)

SMILES for HMDB0037607 (Ganolucidic acid E)

INCHI for HMDB0037607 (Ganolucidic acid E)

Structure for HMDB0037607 (Ganolucidic acid E)

3D Structure for HMDB0037607 (Ganolucidic acid E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra