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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:36:32 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034706

Secondary Accession Numbers

HMDB34706

Metabolite Identification

Common Name

Cucurbitacin C

Description

Cucurbitacin C belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Based on a literature review a significant number of articles have been published on Cucurbitacin C.

Structure

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


  Mrv0541 05061308012D          

 40 43  0  0  0  0            999 V2000
   11.6556    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6627    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8492    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841    1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  2  0  0  0  0
 18  1  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 14  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31  8  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
 32 25  1  0  0  0  0
 33 18  2  0  0  0  0
 34 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 31  1  0  0  0  0
 38 18  1  0  0  0  0
 38 27  1  0  0  0  0
 17 39  1  0  0  0  0
 25 40  2  0  0  0  0
M  END

HMDB0034706
     RDKit          3D
Cucurbitacin C
 88 91  0  0  0  0  0  0  0  0999 V2000
    8.1492    4.1450    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    2.7454    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745    1.8861    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    2.3569   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    1.0197    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    0.0655   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.6444    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    0.8077   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -0.2654   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.4634   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.4209   -2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.6989   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -2.4656   -2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.5235   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.5687   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.9866   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -3.3822   -2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -3.0109   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -1.6692    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.8080    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.9925    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -1.5949    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.5042    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301    0.3874    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    0.3753   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.7721   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    2.7913    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.7861    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    3.1906    2.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.4992    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    1.4027    3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    1.3453    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.6149   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951   -1.7068   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -2.4822   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.0365   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    0.0691   -2.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.3910   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.7730   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.0775    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233    4.3008    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364    4.3732   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    4.8563    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -0.8633   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -0.2010    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6409    0.0449    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    0.1018    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.5883    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    1.5887   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -1.0399   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -2.2418   -3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -3.5576   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.1667   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9831   -3.7440   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -2.5674   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -3.4719   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -3.7808    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8939    0.0085    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.8273    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -2.5258    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -0.4099    3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    0.0895   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    2.1254   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0266    0.8348   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4724    0.8288    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4696    0.3331    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  1  0
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 12 15  1  0
 15 16  1  0
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 18 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
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 28 30  1  0
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 25 33  1  0
 33 34  1  0
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 33 36  1  0
 36 37  2  0
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  6 44  1  0
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 34 81  1  0
 34 82  1  0
 35 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  1  0
M  END


  Mrv0541 05061308012D          

 40 43  0  0  0  0            999 V2000
   11.6556    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6627    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8492    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841    1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  2  0  0  0  0
 18  1  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 14  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31  8  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
 32 25  1  0  0  0  0
 33 18  2  0  0  0  0
 34 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 31  1  0  0  0  0
 38 18  1  0  0  0  0
 38 27  1  0  0  0  0
 17 39  1  0  0  0  0
 25 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034706

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+

> <INCHI_KEY>
DGIGXLXLGBAJJN-BUHFOSPRSA-N

> <FORMULA>
C32H48O8

> <MOLECULAR_WEIGHT>
560.7187

> <EXACT_MASS>
560.334918512

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.02010216969717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-[5,13-dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.159852057666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.621618672798917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.93835093706144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8705403425165058

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
152.14810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitacin C

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034706
     RDKit          3D
Cucurbitacin C
 88 91  0  0  0  0  0  0  0  0999 V2000
    8.1492    4.1450    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    2.7454    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745    1.8861    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    2.3569   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    1.0197    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    0.0655   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.6444    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    0.8077   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -0.2654   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.4634   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.4209   -2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.6989   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -2.4656   -2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.5235   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.5687   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.9866   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -3.3822   -2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -3.0109   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -1.6692    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.8080    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.9925    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -1.5949    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.5042    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301    0.3874    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    0.3753   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.7721   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    2.7913    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.7861    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    3.1906    2.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.4992    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    1.4027    3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    1.3453    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.6149   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951   -1.7068   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -2.4822   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.0365   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    0.0691   -2.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.3910   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.7730   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.0775    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233    4.3008    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364    4.3732   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    4.8563    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -0.8633   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -0.2010    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.5202   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    0.0449    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    0.1018    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.5883    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    1.5887   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -1.0399   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -2.2418   -3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -3.5576   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.1667   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.9218   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -1.1968   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -3.7440   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -2.5674   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -3.4719   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -3.7808    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -2.0364    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -2.7795    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -1.0091    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.0085    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.8273    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -2.5258    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -0.4099    3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    0.0895   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    2.1254   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.7511   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    2.6745    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    3.8031   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398    3.5656    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    3.3734    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    2.3348    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    0.5109    3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    1.5222    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7146    0.3858    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464    2.1798    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    1.4197    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.2368   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -1.1239   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -3.4565   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.8348   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.2009   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.8288    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -0.6349    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.3331    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
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 30 24  1  0
  1 41  1  0
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  1 43  1  0
  6 44  1  0
  6 45  1  0
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  8 50  1  0
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 13 52  1  0
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 38 84  1  0
 38 85  1  0
 40 86  1  0
 40 87  1  0
 40 88  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      21.757   1.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.388   3.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.037   0.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.932  -6.322   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.953  -6.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.431  -3.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.418   1.021   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.662   0.964   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.607  -5.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.931  -2.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.938  -4.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.599  -2.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.174   3.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.207   2.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.731  -2.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.925   0.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.097  -1.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.252   1.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.271  -4.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.267  -2.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.633  -1.274   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.934  -2.824   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.604  -4.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.668   2.901   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.594  -0.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.725  -0.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.713   2.408   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.939  -5.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.266  -2.051   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.261  -0.510   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.196   1.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.598  -2.058   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.780   0.125   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.173  -1.270   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.272  -5.153   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.634   4.043   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.730   1.907   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      19.218   2.733   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.354  -0.049   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.198   0.133   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   11   19                                                       
CONECT   10   12   20                                                       
CONECT   11    9   22                                                       
CONECT   12   10   23                                                       
CONECT   13   14   24                                                       
CONECT   14   13   27                                                       
CONECT   15   21   29                                                       
CONECT   16   25   30                                                       
CONECT   17   32   39                                                       
CONECT   18    1   33   38                                                  
CONECT   19    9   20   28                                                  
CONECT   20   10   19   32                                                  
CONECT   21   15   26   34                                                  
CONECT   22   11   29   32                                                  
CONECT   23   12   28   35                                                  
CONECT   24   13   31   36                                                  
CONECT   25   16   32   40                                                  
CONECT   26   21   30   31                                                  
CONECT   27    2    3   14   38                                             
CONECT   28    4    5   19   23                                             
CONECT   29    6   15   22   30                                             
CONECT   30    7   16   26   29                                             
CONECT   31    8   24   26   37                                             
CONECT   32   17   20   22   25                                             
CONECT   33   18                                                            
CONECT   34   21                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   31                                                            
CONECT   38   18   27                                                       
CONECT   39   17                                                            
CONECT   40   25                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0034706
HETATM    1  C1  UNL     1       8.149   4.145   0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.656   2.745   0.647  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.275   1.886   1.310  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.503   2.357  -0.019  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.075   1.020   0.076  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.147   0.066  -0.469  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.812   0.644   1.516  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.881   0.808  -0.779  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.124  -0.265  -0.754  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.962  -0.463  -1.592  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.631   0.421  -2.400  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.187  -1.699  -1.486  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.475  -2.466  -2.797  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.718  -2.523  -0.496  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.712  -1.569  -1.430  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.151  -2.987  -1.335  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.448  -3.382  -2.553  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.818  -3.011  -0.188  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.877  -1.669   0.415  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.327  -1.808   1.850  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.180  -0.993   0.542  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.087  -1.595   1.615  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.011  -0.504   1.992  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.430   0.387   1.137  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.011   0.375  -0.285  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.754   1.772  -0.801  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.612   2.791   0.279  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.656   2.786   1.340  1.00  0.00           C  
HETATM   29  O6  UNL     1      -4.090   3.191   2.548  1.00  0.00           O  
HETATM   30  C24 UNL     1      -5.371   1.499   1.546  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.706   1.403   3.014  1.00  0.00           C  
HETATM   32  C26 UNL     1      -6.623   1.345   0.756  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.947  -0.615  -0.650  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.595  -1.707  -1.447  1.00  0.00           C  
HETATM   35  O7  UNL     1      -4.508  -2.482  -0.791  1.00  0.00           O  
HETATM   36  C29 UNL     1      -1.918  -0.036  -1.606  1.00  0.00           C  
HETATM   37  O8  UNL     1      -2.108   0.069  -2.798  1.00  0.00           O  
HETATM   38  C30 UNL     1      -0.668   0.391  -1.000  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.106  -0.773  -0.348  1.00  0.00           C  
HETATM   40  C32 UNL     1       1.048  -0.078   0.587  1.00  0.00           C  
HETATM   41  H1  UNL     1       8.923   4.301   1.353  1.00  0.00           H  
HETATM   42  H2  UNL     1       8.536   4.373  -0.440  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.321   4.856   0.774  1.00  0.00           H  
HETATM   44  H4  UNL     1       6.614  -0.863  -0.808  1.00  0.00           H  
HETATM   45  H5  UNL     1       7.886  -0.201   0.295  1.00  0.00           H  
HETATM   46  H6  UNL     1       7.609   0.520  -1.386  1.00  0.00           H  
HETATM   47  H7  UNL     1       6.641   0.045   1.886  1.00  0.00           H  
HETATM   48  H8  UNL     1       4.863   0.102   1.598  1.00  0.00           H  
HETATM   49  H9  UNL     1       5.748   1.588   2.095  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.614   1.589  -1.474  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.433  -1.040  -0.032  1.00  0.00           H  
HETATM   52  H12 UNL     1       1.697  -2.242  -3.553  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.470  -3.558  -2.618  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.446  -2.167  -3.223  1.00  0.00           H  
HETATM   55  H15 UNL     1       3.581  -2.922  -0.751  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.401  -1.197  -2.453  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.983  -3.744  -1.222  1.00  0.00           H  
HETATM   58  H18 UNL     1      -0.642  -2.567  -3.078  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.801  -3.472  -0.439  1.00  0.00           H  
HETATM   60  H20 UNL     1      -0.394  -3.781   0.534  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.761  -2.036   1.848  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.781  -2.779   2.217  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.644  -1.009   2.508  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.894   0.009   1.013  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.511  -1.827   2.538  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.560  -2.526   1.321  1.00  0.00           H  
HETATM   67  H27 UNL     1      -4.384  -0.410   3.038  1.00  0.00           H  
HETATM   68  H28 UNL     1      -4.984   0.089  -0.826  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.545   2.125  -1.489  1.00  0.00           H  
HETATM   70  H30 UNL     1      -2.821   1.751  -1.387  1.00  0.00           H  
HETATM   71  H31 UNL     1      -2.612   2.675   0.756  1.00  0.00           H  
HETATM   72  H32 UNL     1      -3.603   3.803  -0.184  1.00  0.00           H  
HETATM   73  H33 UNL     1      -5.440   3.566   1.108  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.110   3.373   2.464  1.00  0.00           H  
HETATM   75  H35 UNL     1      -6.287   2.335   3.256  1.00  0.00           H  
HETATM   76  H36 UNL     1      -6.271   0.511   3.288  1.00  0.00           H  
HETATM   77  H37 UNL     1      -4.749   1.522   3.569  1.00  0.00           H  
HETATM   78  H38 UNL     1      -6.715   0.386   0.213  1.00  0.00           H  
HETATM   79  H39 UNL     1      -6.746   2.180   0.019  1.00  0.00           H  
HETATM   80  H40 UNL     1      -7.493   1.420   1.437  1.00  0.00           H  
HETATM   81  H41 UNL     1      -2.901  -2.237  -2.127  1.00  0.00           H  
HETATM   82  H42 UNL     1      -4.234  -1.124  -2.195  1.00  0.00           H  
HETATM   83  H43 UNL     1      -4.301  -3.457  -0.824  1.00  0.00           H  
HETATM   84  H44 UNL     1       0.027   0.835  -1.739  1.00  0.00           H  
HETATM   85  H45 UNL     1      -0.816   1.201  -0.233  1.00  0.00           H  
HETATM   86  H46 UNL     1       1.472   0.829   0.067  1.00  0.00           H  
HETATM   87  H47 UNL     1       1.879  -0.635   0.975  1.00  0.00           H  
HETATM   88  H48 UNL     1       0.470   0.333   1.439  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   44   45   46
CONECT    7   47   48   49
CONECT    8    9    9   50
CONECT    9   10   51
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   52   53   54
CONECT   14   55
CONECT   15   16   39   56
CONECT   16   17   18   57
CONECT   17   58
CONECT   18   19   59   60
CONECT   19   20   21   39
CONECT   20   61   62   63
CONECT   21   22   33   64
CONECT   22   23   65   66
CONECT   23   24   24   67
CONECT   24   25   30
CONECT   25   26   33   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29   30   73
CONECT   29   74
CONECT   30   31   32
CONECT   31   75   76   77
CONECT   32   78   79   80
CONECT   33   34   36
CONECT   34   35   81   82
CONECT   35   83
CONECT   36   37   37   38
CONECT   38   39   84   85
CONECT   39   40
CONECT   40   86   87   88
END

HMDB0034706
     RDKit          3D
Cucurbitacin C
 88 91  0  0  0  0  0  0  0  0999 V2000
    8.1492    4.1450    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    2.7454    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745    1.8861    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    2.3569   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    1.0197    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    0.0655   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.6444    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    0.8077   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -0.2654   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.4634   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    0.4209   -2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.6989   -1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -2.4656   -2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.5235   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.5687   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.9866   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -3.3822   -2.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -3.0109   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -1.6692    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.8080    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.9925    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -1.5949    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -0.5042    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301    0.3874    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    0.3753   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.7721   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    2.7913    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.7861    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    3.1906    2.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.4992    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    1.4027    3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    1.3453    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.6149   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951   -1.7068   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -2.4822   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.0365   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    0.0691   -2.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.3910   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.7730   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.0775    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233    4.3008    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5364    4.3732   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    4.8563    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -0.8633   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -0.2010    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085    0.5202   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6409    0.0449    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    0.1018    1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    1.5883    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    1.5887   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -1.0399   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -2.2418   -3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -3.5576   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.1667   -3.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -2.9218   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -1.1968   -2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -3.7440   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -2.5674   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -3.4719   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -3.7808    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -2.0364    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814   -2.7795    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -1.0091    2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.0085    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -1.8273    2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -2.5258    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -0.4099    3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    0.0895   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    2.1254   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.7511   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    2.6745    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    3.8031   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398    3.5656    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    3.3734    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867    2.3348    3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709    0.5109    3.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    1.5222    3.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7146    0.3858    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464    2.1798    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934    1.4197    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.2368   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -1.1239   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -3.4565   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.8348   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.2009   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.8288    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -0.6349    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.3331    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cucurbitacine (c)	HMDB
(3E)-6-[5,13-Dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetic acid	Generator
Cucurbitacin C	MeSH

Chemical Formula

C₃₂H₄₈O₈

Average Molecular Weight

560.7187

Monoisotopic Molecular Weight

560.334918512

IUPAC Name

(3E)-6-[5,13-dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

Traditional Name

cucurbitacin C

CAS Registry Number

5988-76-1

SMILES

CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C

InChI Identifier

InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+

InChI Key

DGIGXLXLGBAJJN-BUHFOSPRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
Steroid ester
3-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
11-oxosteroid
Oxosteroid
16-hydroxysteroid
Delta-5-steroid
Acyloin
Acryloyl-group
Alpha,beta-unsaturated ketone
Cyclic alcohol
Alpha-hydroxy ketone
Enone
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034706)
Cell membrane (HMDB: HMDB0034706)

Biofluid or Excreta

Urine (HMDB: HMDB0034706)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034706)

Cellular substructure

Extracellular (HMDB: HMDB0034706)
Membrane (HMDB: HMDB0034706)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034706)

Source

Endogenous

Endogenous (HMDB: HMDB0034706)

Plant

Plant (HMDB: HMDB0034706)
Cucurbitaceae (HMDB: HMDB0034706)

Animal

Animal (HMDB: HMDB0034706)

Exogenous

Food

Food (HMDB: HMDB0034706)

Gourd

Cucumber (FooDB: FOOD00065)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034706)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034706)

Cellular process

Cell signaling (HMDB: HMDB0034706)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034706)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.19	ALOGPS
logP	2.16	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	152.15 m³·mol⁻¹	ChemAxon
Polarizability	62.02 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	260.712	30932474
DeepCCS	[M+Na]+	236.135	30932474
AllCCS	[M+H]+	228.5	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	229.6	32859911
AllCCS	[M+Na]+	229.9	32859911
AllCCS	[M-H]-	228.6	32859911
AllCCS	[M+Na-2H]-	232.1	32859911
AllCCS	[M+HCOO]-	236.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin C	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	3485.9	Standard polar	33892256
Cucurbitacin C	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	3341.1	Standard non polar	33892256
Cucurbitacin C	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	4105.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin C,1TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	4162.0	Semi standard non polar	33892256
Cucurbitacin C,1TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	4125.1	Semi standard non polar	33892256
Cucurbitacin C,1TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO)C(=O)CC12C	4171.5	Semi standard non polar	33892256
Cucurbitacin C,1TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C)C(=O)CC12C	4108.3	Semi standard non polar	33892256
Cucurbitacin C,1TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(O[Si](C)(C)C)=CC12C	4019.7	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	4049.7	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #10	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CC12C	3921.8	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO)C(=O)CC12C	4076.7	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C)C(=O)CC12C	4024.2	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(O[Si](C)(C)C)=CC12C	3925.7	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO)C(=O)CC12C	4020.2	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #6	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C)C(=O)CC12C	3971.6	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #7	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(O[Si](C)(C)C)=CC12C	3884.4	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #8	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO[Si](C)(C)C)C(=O)CC12C	4018.7	Semi standard non polar	33892256
Cucurbitacin C,2TMS,isomer #9	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO)C(O[Si](C)(C)C)=CC12C	3906.6	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO)C(=O)CC12C	3950.2	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #10	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CC12C	3822.8	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C)C(=O)CC12C	3924.0	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(O[Si](C)(C)C)=CC12C	3813.7	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO[Si](C)(C)C)C(=O)CC12C	3935.7	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO)C(O[Si](C)(C)C)=CC12C	3815.2	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #6	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CC12C	3836.6	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #7	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO[Si](C)(C)C)C(=O)CC12C	3880.8	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #8	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO)C(O[Si](C)(C)C)=CC12C	3772.0	Semi standard non polar	33892256
Cucurbitacin C,3TMS,isomer #9	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CC12C	3807.4	Semi standard non polar	33892256
Cucurbitacin C,4TMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO[Si](C)(C)C)C(=O)CC12C	3846.4	Semi standard non polar	33892256
Cucurbitacin C,4TMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO)C(O[Si](C)(C)C)=CC12C	3715.3	Semi standard non polar	33892256
Cucurbitacin C,4TMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CC12C	3756.1	Semi standard non polar	33892256
Cucurbitacin C,4TMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CC12C	3750.8	Semi standard non polar	33892256
Cucurbitacin C,4TMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C)C4(C)C)C3(CO[Si](C)(C)C)C(O[Si](C)(C)C)=CC12C	3724.5	Semi standard non polar	33892256
Cucurbitacin C,1TBDMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	4394.5	Semi standard non polar	33892256
Cucurbitacin C,1TBDMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	4373.2	Semi standard non polar	33892256
Cucurbitacin C,1TBDMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(CO)C(=O)CC12C	4394.5	Semi standard non polar	33892256
Cucurbitacin C,1TBDMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C(C)(C)C)C(=O)CC12C	4351.6	Semi standard non polar	33892256
Cucurbitacin C,1TBDMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(O[Si](C)(C)C(C)(C)C)=CC12C	4267.9	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #1	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C	4536.9	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #10	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4395.8	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #2	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(CO)C(=O)CC12C	4544.7	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #3	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C(C)(C)C)C(=O)CC12C	4489.5	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #4	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(O[Si](C)(C)C(C)(C)C)=CC12C	4415.9	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #5	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(CO)C(=O)CC12C	4509.2	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #6	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO[Si](C)(C)C(C)(C)C)C(=O)CC12C	4445.8	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #7	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(O[Si](C)(C)C(C)(C)C)=CC12C	4375.7	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #8	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(CO[Si](C)(C)C(C)(C)C)C(=O)CC12C	4479.4	Semi standard non polar	33892256
Cucurbitacin C,2TBDMS,isomer #9	CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(CO)C(O[Si](C)(C)C(C)(C)C)=CC12C	4401.6	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 - Cucurbitacin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr2-1203190000-1031d0e6c8b39f966d00	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (1 TMS) - 70eV, Positive	splash10-01bl-5314179000-025d0c9b8beda77e9f52	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS ("Cucurbitacin C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin C GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 - Cucurbitacin C 10V, Positive-QTOF	splash10-002f-0001190000-5fc41719bcc6420da36c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 20V, Positive-QTOF	splash10-0fc3-1304790000-6c333856792a9408f8a0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 40V, Positive-QTOF	splash10-000i-2129350000-73441daa13563e5873f5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 10V, Negative-QTOF	splash10-0a4j-3700390000-e0df9922d12e3b68bdae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 20V, Negative-QTOF	splash10-0a4j-5903130000-b8b7cc21f0d60e2aa820	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 40V, Negative-QTOF	splash10-0a4i-9105310000-fdd74e56c63c5090731c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 10V, Positive-QTOF	splash10-0f89-0200960000-449bc44237853a375481	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 20V, Positive-QTOF	splash10-0gvy-9502330000-547fc91443bf7ae023d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 40V, Positive-QTOF	splash10-014r-9412100000-4d74ee4c13e02d9d5b68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 10V, Negative-QTOF	splash10-0002-0000900000-8941e3333867d09ea415	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 20V, Negative-QTOF	splash10-0a4i-9000100000-521a87045e27b28638be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin C 40V, Negative-QTOF	splash10-0006-4001910000-4f30431c0ca7b00a9992	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5874476

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1845291

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 Cucurbitacin C (HMDB0034706)

MOL for HMDB0034706 (Cucurbitacin C)

3D MOL for HMDB0034706 (Cucurbitacin C)

3D SDF for HMDB0034706 (Cucurbitacin C)

3D-SDF for HMDB0034706 (Cucurbitacin C)

PDB for HMDB0034706 (Cucurbitacin C)

3D PDB for HMDB0034706 (Cucurbitacin C)

SMILES for HMDB0034706 (Cucurbitacin C)

INCHI for HMDB0034706 (Cucurbitacin C)

Structure for HMDB0034706 (Cucurbitacin C)

3D Structure for HMDB0034706 (Cucurbitacin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra