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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:15:29 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035299

Secondary Accession Numbers

HMDB35299

Metabolite Identification

Common Name

Ganolucidic acid D

Description

Ganolucidic acid D, also known as ganolucidate D, 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 D.

Structure

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

  Mrv0541 05061308212D          

 36 39  0  0  0  0            999 V2000
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.4006    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
    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
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -1.8621    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
   -1.2547   -2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    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
   -0.9438   -3.2776    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
   -1.8764   -0.9851    0.0000 O   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
   -0.1265   -3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16 12  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  2  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  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 11  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 15  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 18  1  0  0  0  0
 32 21  2  0  0  0  0
 33 23  2  0  0  0  0
 34 24  1  0  0  0  0
 35 26  2  0  0  0  0
 36 26  1  0  0  0  0
M  END

HMDB0035299
     RDKit          3D
Ganolucidic acid D
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.0353    0.0037   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    1.2259   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    1.1465    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -0.1483    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -0.8027   -1.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    0.0259   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.3161   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -2.1332    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -1.3439   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.7543   -2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -0.4661   -2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.1656   -3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -0.9805   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.4764   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.3197   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.1888    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.4299    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.0940    2.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.0923    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.6264   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.8613   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    0.2063    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.5048    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    1.6674    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    2.3915    1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    2.0817    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    2.9579   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6760    0.6371    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    0.2031    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    0.5307   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.1985    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -0.4352   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.2113   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    2.5054    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604    2.5919   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    3.6442    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722   -0.8699    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.2093   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -0.1793   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    2.0165    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.8173    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -0.5949   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.6512   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.5128    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -1.8754   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.5088    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -2.8942    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -2.7180    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.4054   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.1196   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -1.5519   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.5932   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -0.8669   -4.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.6543   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -3.0534   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.8588   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -2.1634    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.6998    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    1.2665   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.2828    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    1.2779   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    0.1583    3.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.8836    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.4500    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    2.2023    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.7470    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    2.2246    2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.4889    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    0.6069    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152   -0.8753    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    0.7158    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5561    0.8340   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.3131   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -0.4779   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -1.2179    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -1.5338   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -0.0093   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.1362   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    1.2956   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    4.3642   -0.2818 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
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 20 21  1  0
 16 22  1  0
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 24 25  1  0
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 28 31  1  0
 31 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  2  0
 34 36  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
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 11 52  1  0
 12 53  1  0
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 14 55  1  0
 14 56  1  0
 19 57  1  0
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 21 59  1  0
 21 60  1  0
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 23 63  1  0
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 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 36 80  1  0
M  END

  Mrv0541 05061308212D          

 36 39  0  0  0  0            999 V2000
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.4006    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
    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
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    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
   -0.9438   -3.2776    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
   -1.8764   -0.9851    0.0000 O   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
   -0.1265   -3.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
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 16  1  1  0  0  0  0
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 17  2  1  0  0  0  0
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 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  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 11  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 15  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 18  1  0  0  0  0
 32 21  2  0  0  0  0
 33 23  2  0  0  0  0
 34 24  1  0  0  0  0
 35 26  2  0  0  0  0
 36 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035299

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)\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/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h13,16,18,20,22,24,31,34H,8-12,14-15H2,1-7H3,(H,35,36)/b17-13+

> <INCHI_KEY>
AUAXRALNWSHMRJ-GHRIWEEISA-N

> <FORMULA>
C30H44O6

> <MOLECULAR_WEIGHT>
500.6668

> <EXACT_MASS>
500.31378914

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.834583839044996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-hydroxy-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>
4.14

> <JCHEM_LOGP>
4.332987330333335

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.882259547353378

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.524628129168802

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4390391645815618

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
139.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-hydroxy-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

$$$$

HMDB0035299
     RDKit          3D
Ganolucidic acid D
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.0353    0.0037   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    1.2259   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    1.1465    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -0.1483    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -0.8027   -1.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    0.0259   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.3161   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -2.1332    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -1.3439   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.7543   -2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -0.4661   -2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.1656   -3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -0.9805   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.4764   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.3197   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.1888    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.4299    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.0940    2.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.0923    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.6264   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.8613   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    0.2063    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.5048    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    1.6674    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    2.3915    1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    2.0817    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    2.9579   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6760    0.6371    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    0.2031    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    0.5307   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.1985    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -0.4352   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.2113   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    2.5054    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604    2.5919   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    3.6442    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722   -0.8699    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.2093   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -0.1793   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    2.0165    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.8173    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -0.5949   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.6512   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.5128    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -1.8754   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.5088    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -2.8942    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -2.7180    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.4054   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.1196   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -1.5519   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.5932   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -0.8669   -4.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.6543   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -3.0534   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.8588   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -2.1634    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.6998    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    1.2665   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.2828    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    1.2779   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    0.1583    3.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.8836    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.4500    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    2.2023    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.7470    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    2.2246    2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.4889    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    0.6069    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152   -0.8753    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    0.7158    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5561    0.8340   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.3131   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -0.4779   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -1.2179    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -1.5338   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -0.0093   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.1362   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    1.2956   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    4.3642   -0.2818 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  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
  2 34  1  0
 34 35  2  0
 34 36  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 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
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 36 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.868  -4.481   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       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.032  -0.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.397  -3.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.342  -4.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.977  -2.050   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      -1.762  -6.118   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      -3.503  -1.839   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.236  -6.329   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.707  -7.334   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   19                                                       
CONECT    9    8   22                                                       
CONECT   10   11   23                                                       
CONECT   11   10   28                                                       
CONECT   12   16   18                                                       
CONECT   13   17   18                                                       
CONECT   14   20   24                                                       
CONECT   15   21   29                                                       
CONECT   16    1   12   20                                                  
CONECT   17    2   13   26                                                  
CONECT   18   12   13   31                                                  
CONECT   19    8   25   30                                                  
CONECT   20   14   16   29                                                  
CONECT   21   15   25   32                                                  
CONECT   22    9   27   28                                                  
CONECT   23   10   27   33                                                  
CONECT   24   14   30   34                                                  
CONECT   25   19   21   28                                                  
CONECT   26   17   35   36                                                  
CONECT   27    3    4   22   23                                             
CONECT   28    5   11   22   25                                             
CONECT   29    6   15   20   30                                             
CONECT   30    7   19   24   29                                             
CONECT   31   18                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   26                                                            
CONECT   36   26                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0035299
HETATM    1  C1  UNL     1       8.035   0.004  -0.432  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.254   1.226  -0.047  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.971   1.147   0.189  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.294  -0.148   0.076  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.792  -0.803  -1.061  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.790   0.026  -0.178  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.137  -1.316  -0.287  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.304  -2.133   0.973  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.754  -1.344  -0.756  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.576  -0.754  -2.163  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.090  -0.466  -2.239  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.474  -1.166  -3.331  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.488  -0.980  -0.924  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.628  -2.476  -1.085  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.711  -0.320  -0.511  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.988  -0.189   0.764  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.940  -0.430   1.739  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.070  -0.094   2.967  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.360  -1.092   1.347  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.706  -0.626  -0.011  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.790   0.861  -0.028  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.345   0.206   1.199  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.542  -0.505   2.553  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.244   1.667   1.511  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.511   2.392   1.731  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.403   2.082   0.566  1.00  0.00           C  
HETATM   27  O4  UNL     1      -5.865   2.958  -0.146  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.676   0.637   0.352  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.583   0.203   1.496  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.507   0.531  -0.910  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.412  -0.199   0.270  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.003  -0.435  -1.163  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.665   0.211  -1.511  1.00  0.00           C  
HETATM   34  C30 UNL     1       7.944   2.505   0.060  1.00  0.00           C  
HETATM   35  O5  UNL     1       9.160   2.592  -0.162  1.00  0.00           O  
HETATM   36  O6  UNL     1       7.247   3.644   0.412  1.00  0.00           O  
HETATM   37  H1  UNL     1       7.772  -0.870   0.180  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.123   0.209  -0.212  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.997  -0.179  -1.524  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.396   2.016   0.466  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.452  -0.817   0.935  1.00  0.00           H  
HETATM   42  H6  UNL     1       5.251  -0.595  -1.861  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.701   0.651  -1.058  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.405   0.513   0.750  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.747  -1.875  -1.065  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.396  -1.509   1.885  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.519  -2.894   1.016  1.00  0.00           H  
HETATM   48  H12 UNL     1       4.273  -2.718   0.952  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.445  -2.405  -0.863  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.202   0.120  -2.333  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.823  -1.552  -2.915  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.126   0.593  -2.407  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.016  -0.867  -4.120  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.734  -2.654  -1.239  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.367  -3.053  -0.194  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.165  -2.859  -2.025  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.295  -2.163   1.513  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.151  -0.700   2.052  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.235   1.266  -0.142  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.145   1.283   0.958  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.379   1.278  -0.870  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.352   0.158   3.398  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.581  -0.884   2.641  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.921  -1.450   2.581  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.627   2.202   0.748  1.00  0.00           H  
HETATM   66  H30 UNL     1      -2.633   1.747   2.459  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.992   2.225   2.696  1.00  0.00           H  
HETATM   68  H32 UNL     1      -4.288   3.489   1.676  1.00  0.00           H  
HETATM   69  H33 UNL     1      -7.607   0.607   1.231  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.715  -0.875   1.566  1.00  0.00           H  
HETATM   71  H35 UNL     1      -6.340   0.716   2.448  1.00  0.00           H  
HETATM   72  H36 UNL     1      -7.556   0.834  -0.613  1.00  0.00           H  
HETATM   73  H37 UNL     1      -6.234   1.313  -1.666  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.601  -0.478  -1.307  1.00  0.00           H  
HETATM   75  H39 UNL     1      -4.775  -1.218   0.625  1.00  0.00           H  
HETATM   76  H40 UNL     1      -3.976  -1.534  -1.431  1.00  0.00           H  
HETATM   77  H41 UNL     1      -4.718  -0.009  -1.906  1.00  0.00           H  
HETATM   78  H42 UNL     1      -2.418  -0.136  -2.531  1.00  0.00           H  
HETATM   79  H43 UNL     1      -2.803   1.296  -1.467  1.00  0.00           H  
HETATM   80  H44 UNL     1       7.127   4.364  -0.282  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   34
CONECT    3    4   40
CONECT    4    5    6   41
CONECT    5   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   20   49
CONECT   10   11   50   51
CONECT   11   12   13   52
CONECT   12   53
CONECT   13   14   15   20
CONECT   14   54   55   56
CONECT   15   16   16   33
CONECT   16   17   22
CONECT   17   18   18   19
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   27   28
CONECT   28   29   30   31
CONECT   29   69   70   71
CONECT   30   72   73   74
CONECT   31   32   75
CONECT   32   33   76   77
CONECT   33   78   79
CONECT   34   35   35   36
CONECT   36   80
END

HMDB0035299
     RDKit          3D
Ganolucidic acid D
 80 83  0  0  0  0  0  0  0  0999 V2000
    8.0353    0.0037   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    1.2259   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    1.1465    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -0.1483    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -0.8027   -1.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    0.0259   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.3161   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -2.1332    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -1.3439   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -0.7543   -2.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -0.4661   -2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.1656   -3.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -0.9805   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.4764   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.3197   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -0.1888    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.4299    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.0940    2.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -1.0923    1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.6264   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.8613   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    0.2063    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.5048    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    1.6674    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    2.3915    1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    2.0817    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    2.9579   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6760    0.6371    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    0.2031    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    0.5307   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -0.1985    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -0.4352   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    0.2113   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    2.5054    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604    2.5919   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    3.6442    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722   -0.8699    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.2093   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -0.1793   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956    2.0165    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4523   -0.8173    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -0.5949   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.6512   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.5128    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -1.8754   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.5088    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -2.8942    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -2.7180    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.4054   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.1196   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -1.5519   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.5932   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -0.8669   -4.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.6543   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -3.0534   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -2.8588   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -2.1634    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.6998    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    1.2665   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    1.2828    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    1.2779   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    0.1583    3.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808   -0.8836    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -1.4500    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    2.2023    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.7470    2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    2.2246    2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.4889    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    0.6069    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152   -0.8753    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    0.7158    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5561    0.8340   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    1.3131   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009   -0.4779   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -1.2179    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -1.5338   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181   -0.0093   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.1362   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    1.2956   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    4.3642   -0.2818 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  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
  2 34  1  0
 34 35  2  0
 34 36  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 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
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 36 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganolucidate D	Generator
(+)-Ganolucidic acid D	HMDB, ChEBI
15alpha,23-Dihydroxy-3,11-dioxo-5alpha-lanosta-8,24E-dien-26-Oic acid	HMDB
(2E)-4-Hydroxy-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
(15alpha,23S,24E)-15,23-Dihydroxy-3,11-dioxolanosta-8,24-dien-26-Oic acid	ChEBI
(2E,4S,6R)-4-Hydroxy-6-[(1R,3S,3ar,5ar,9as,11ar)-3-hydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-2,3,3a,4,5,5a,6,7,8,9,9a,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid	ChEBI
(+)-Ganolucidate D	Generator
(15a,23S,24E)-15,23-Dihydroxy-3,11-dioxolanosta-8,24-dien-26-Oate	Generator
(15a,23S,24E)-15,23-Dihydroxy-3,11-dioxolanosta-8,24-dien-26-Oic acid	Generator
(15alpha,23S,24E)-15,23-Dihydroxy-3,11-dioxolanosta-8,24-dien-26-Oate	Generator
(15Α,23S,24E)-15,23-dihydroxy-3,11-dioxolanosta-8,24-dien-26-Oate	Generator
(15Α,23S,24E)-15,23-dihydroxy-3,11-dioxolanosta-8,24-dien-26-Oic acid	Generator
(2E,4S,6R)-4-Hydroxy-6-[(1R,3S,3ar,5ar,9as,11ar)-3-hydroxy-3a,6,6,9a,11a-pentamethyl-7,10-dioxo-2,3,3a,4,5,5a,6,7,8,9,9a,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₄O₆

Average Molecular Weight

500.6668

Monoisotopic Molecular Weight

500.31378914

IUPAC Name

(2E)-4-hydroxy-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

(2E)-4-hydroxy-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

102607-22-7

SMILES

CC(CC(O)\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/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h13,16,18,20,22,24,31,34H,8-12,14-15H2,1-7H3,(H,35,36)/b17-13+

InChI Key

AUAXRALNWSHMRJ-GHRIWEEISA-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
15-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Cyclohexenone
Unsaturated fatty acid
Fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
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: HMDB0035299)

Source

Endogenous

Endogenous (HMDB: HMDB0035299)

Plant

Plant (HMDB: HMDB0035299)

Animal

Animal (HMDB: HMDB0035299)

Exogenous

Food

Food (HMDB: HMDB0035299)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035299)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035299)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035299)

Lipid metabolism pathway (HMDB: HMDB0035299)

Cellular process

Cell signaling (HMDB: HMDB0035299)

Biochemical process

Lipid transport (HMDB: HMDB0035299)

Role

Biological role

Energy source (HMDB: HMDB0035299)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035299)

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	0.0043 g/L	ALOGPS
logP	4.14	ALOGPS
logP	4.33	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.16 m³·mol⁻¹	ChemAxon
Polarizability	56.83 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]+	217.434	31661259
DarkChem	[M-H]-	208.573	31661259
DeepCCS	[M-2H]-	251.608	30932474
DeepCCS	[M+Na]+	226.97	30932474
AllCCS	[M+H]+	220.2	32859911
AllCCS	[M+H-H2O]+	218.6	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	221.4	32859911
AllCCS	[M+Na-2H]-	224.0	32859911
AllCCS	[M+HCOO]-	227.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganolucidic acid D	CC(CC(O)\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3	4948.3	Standard polar	33892256
Ganolucidic acid D	CC(CC(O)\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3	3502.9	Standard non polar	33892256
Ganolucidic acid D	CC(CC(O)\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3	4211.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganolucidic acid D,1TMS,isomer #1	C/C(=C\C(CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)O[Si](C)(C)C)C(=O)O	4180.4	Semi standard non polar	33892256
Ganolucidic acid D,1TMS,isomer #2	C/C(=C\C(O)CC(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	4092.2	Semi standard non polar	33892256
Ganolucidic acid D,1TMS,isomer #3	C/C(=C\C(O)CC(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	4144.9	Semi standard non polar	33892256
Ganolucidic acid D,1TMS,isomer #4	C/C(=C\C(O)CC(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	4024.0	Semi standard non polar	33892256
Ganolucidic acid D,1TMS,isomer #5	C/C(=C\C(O)CC(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	4081.6	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #1	C/C(=C\C(CC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)O[Si](C)(C)C)C(=O)O	4089.4	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #10	C/C(=C\C(O)CC(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	3844.4	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #2	C/C(=C\C(CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4080.6	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #3	C/C(=C\C(CC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)O[Si](C)(C)C)C(=O)O	3947.4	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #4	C/C(=C\C(CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C)C(=O)O	4018.9	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #5	C/C(=C\C(O)CC(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	4013.0	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #6	C/C(=C\C(O)CC(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	3908.5	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #7	C/C(=C\C(O)CC(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	3980.5	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #8	C/C(=C\C(O)CC(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	3921.1	Semi standard non polar	33892256
Ganolucidic acid D,2TMS,isomer #9	C/C(=C\C(O)CC(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	3941.9	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #1	C/C(=C\C(CC(C)C1CC(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3910.9	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #10	C/C(=C\C(O)CC(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	3711.6	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3802.4	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3795.7	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #4	C/C(=C\C(CC(C)C1CC(O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3830.9	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #5	C/C(=C\C(CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3875.8	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #6	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3739.5	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #7	C/C(=C\C(O)CC(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	3786.0	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #8	C/C(=C\C(O)CC(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	3790.9	Semi standard non polar	33892256
Ganolucidic acid D,3TMS,isomer #9	C/C(=C\C(O)CC(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	3748.1	Semi standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3704.5	Semi standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3843.2	Standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3676.9	Semi standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3746.3	Standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3622.4	Semi standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3709.5	Standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3668.7	Semi standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3761.7	Standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #5	C/C(=C\C(O)CC(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	3640.4	Semi standard non polar	33892256
Ganolucidic acid D,4TMS,isomer #5	C/C(=C\C(O)CC(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	3684.7	Standard non polar	33892256
Ganolucidic acid D,5TMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3531.3	Semi standard non polar	33892256
Ganolucidic acid D,5TMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3715.7	Standard non polar	33892256
Ganolucidic acid D,1TBDMS,isomer #1	C/C(=C\C(CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C)C(=O)O	4431.4	Semi standard non polar	33892256
Ganolucidic acid D,1TBDMS,isomer #2	C/C(=C\C(O)CC(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	4348.6	Semi standard non polar	33892256
Ganolucidic acid D,1TBDMS,isomer #3	C/C(=C\C(O)CC(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	4383.7	Semi standard non polar	33892256
Ganolucidic acid D,1TBDMS,isomer #4	C/C(=C\C(O)CC(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	4293.5	Semi standard non polar	33892256
Ganolucidic acid D,1TBDMS,isomer #5	C/C(=C\C(O)CC(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	4323.9	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4571.8	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #10	C/C(=C\C(O)CC(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	4347.9	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #2	C/C(=C\C(CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4586.1	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4436.5	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4504.3	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #5	C/C(=C\C(O)CC(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	4501.0	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #6	C/C(=C\C(O)CC(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	4382.4	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #7	C/C(=C\C(O)CC(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	4471.9	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #8	C/C(=C\C(O)CC(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	4411.2	Semi standard non polar	33892256
Ganolucidic acid D,2TBDMS,isomer #9	C/C(=C\C(O)CC(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	4437.7	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4660.4	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #10	C/C(=C\C(O)CC(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	4407.0	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4509.5	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4528.1	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4529.0	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #5	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4613.9	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #6	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4437.5	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #7	C/C(=C\C(O)CC(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	4471.7	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #8	C/C(=C\C(O)CC(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	4510.9	Semi standard non polar	33892256
Ganolucidic acid D,3TBDMS,isomer #9	C/C(=C\C(O)CC(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	4409.8	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 - Ganolucidic acid D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0apr-0123900000-af7bca4f91f58907b7cb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganolucidic acid D GC-MS (2 TMS) - 70eV, Positive	splash10-0059-2120139000-a3216b70de50026ea592	2017-10-06	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 D 10V, Positive-QTOF	splash10-00lr-0000910000-f35b6ac69649743b14f9	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 20V, Positive-QTOF	splash10-0avr-2001900000-77158b4e07cf07af8246	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 40V, Positive-QTOF	splash10-000i-2203900000-4bfbcb349e911643e378	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 10V, Negative-QTOF	splash10-0002-0000900000-fa47fb5c5cc18de17423	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 20V, Negative-QTOF	splash10-001a-2001900000-483b614179820a9d1e72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 40V, Negative-QTOF	splash10-05n0-9021700000-c3b80cb6636c03de0784	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 10V, Negative-QTOF	splash10-0002-0000900000-c2ad1f71d7c5d663cf04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 20V, Negative-QTOF	splash10-052r-0001900000-e5507e56b791a4d32276	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 40V, Negative-QTOF	splash10-000i-2004900000-15e2ab4f3b00f95fcd79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 10V, Positive-QTOF	splash10-0gei-0409610000-dca76d9b24b1d4ae16b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 20V, Positive-QTOF	splash10-0f79-4709500000-1c89d975f6ae600d5f86	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganolucidic acid D 40V, Positive-QTOF	splash10-01c3-8947100000-a1d4e81507804cff5086	2021-09-23	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

FDB013966

KNApSAcK ID

C00023873

Chemspider ID

58828535

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751700

PDB ID

Not Available

ChEBI ID

156195

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848941

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 Ganolucidic acid D (HMDB0035299)

MOL for HMDB0035299 (Ganolucidic acid D)

3D MOL for HMDB0035299 (Ganolucidic acid D)

3D SDF for HMDB0035299 (Ganolucidic acid D)

3D-SDF for HMDB0035299 (Ganolucidic acid D)

PDB for HMDB0035299 (Ganolucidic acid D)

3D PDB for HMDB0035299 (Ganolucidic acid D)

SMILES for HMDB0035299 (Ganolucidic acid D)

INCHI for HMDB0035299 (Ganolucidic acid D)

Structure for HMDB0035299 (Ganolucidic acid D)

3D Structure for HMDB0035299 (Ganolucidic acid D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra