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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:40:26 UTC

Update Date

2021-09-26 23:02:08 UTC

HMDB ID

HMDB0250582

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cucurbitacin I

Description

Cucurbitacin I 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 I. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cucurbitacin i is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cucurbitacin I is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004201505392D          

 37 40  0  0  0  0            999 V2000
   -6.4716    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0250582
     RDKit          3D
Cucurbitacin I
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.1015    1.6012    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END

  Mrv1533004201505392D          

 37 40  0  0  0  0            999 V2000
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   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250582

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3

> <INCHI_KEY>
NISPVUDLMHQFRQ-UHFFFAOYSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.659

> <EXACT_MASS>
514.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.507855179482874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.0421913179999986

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.939027077422413

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.08639646693257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8062198825595894

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
143.4603

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250582
     RDKit          3D
Cucurbitacin I
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.1015    1.6012    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    0.6858    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -0.6437    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.5082   -0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    1.2537    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.8946   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.4494   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3643    0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.0259   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.1700   -2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    0.0171   -2.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    0.4847   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.7104    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.3743    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.0290    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -1.0257   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.4589   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -0.7187    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.8772    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.4717    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.4830    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    0.3333   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    1.6905    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    2.1996    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    3.4679    1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242    1.4031    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6346    1.9480    2.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -0.0969    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253   -0.6358    3.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783   -0.6484    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.2422   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -1.2999   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.8659   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    1.6283   -2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.1214   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.0322   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -0.7474   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    2.0842    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    0.9622    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    2.3356    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   -1.4093    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -0.6542    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439   -0.8804    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1652    1.1719   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961    2.0308    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    0.1175   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.8038   -3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    2.8655   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    2.7821   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.4206   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    1.2288    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.5434   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -1.0431    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -0.1680    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9983    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -2.7483   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -3.1208    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -2.7397   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.1289    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -2.7963    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -2.0403    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -2.0258    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    0.2735   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    2.2937    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    3.8846    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.5112    3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -0.0189    3.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637   -1.6693    3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415    0.1420    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5410   -1.0940    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251   -1.4604    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -2.2340   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.4189   -2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -0.9365   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    1.5308   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.9784   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.0092   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -1.4120   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -1.3832   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 22 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 12  1  0
 36 16  1  0
 31 18  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -12.080   0.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.344  -0.878   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.765   2.173   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.829  -2.308   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.398  -0.418   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   36                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   36                                             
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   18   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   12   16   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0250582
HETATM    1  C1  UNL     1       8.101   1.601   1.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.083   0.686   0.384  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.163  -0.644   1.094  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.482   0.508  -0.959  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.735   1.254   0.359  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.783   0.895  -0.472  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.459   1.449  -0.499  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.195   2.364   0.354  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.393   1.026  -1.451  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.149   2.170  -2.381  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.990   0.017  -2.246  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.287   0.485  -0.692  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.751  -0.710   0.119  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.657  -0.374   1.104  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.438  -1.029   0.842  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.493  -1.026  -0.385  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.464  -2.459  -0.867  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.845  -0.719   0.151  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.323  -1.877   0.987  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.587  -1.472   1.659  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.327  -0.483   1.195  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.024   0.333  -0.010  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.726   1.691   0.445  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.516   2.200   1.394  1.00  0.00           C  
HETATM   25  O5  UNL     1      -4.301   3.468   1.874  1.00  0.00           O  
HETATM   26  C21 UNL     1      -5.624   1.403   1.934  1.00  0.00           C  
HETATM   27  O6  UNL     1      -6.635   1.948   2.435  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.599  -0.097   1.912  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.625  -0.636   3.307  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.778  -0.648   1.151  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.865  -0.242  -0.812  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.441  -1.300  -1.715  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.265   0.866  -1.562  1.00  0.00           C  
HETATM   34  O7  UNL     1      -3.026   1.628  -2.150  1.00  0.00           O  
HETATM   35  C28 UNL     1      -0.836   1.121  -1.655  1.00  0.00           C  
HETATM   36  C29 UNL     1       0.071  -0.032  -1.350  1.00  0.00           C  
HETATM   37  C30 UNL     1       0.345  -0.747  -2.658  1.00  0.00           C  
HETATM   38  H1  UNL     1       7.706   2.084   1.947  1.00  0.00           H  
HETATM   39  H2  UNL     1       8.951   0.962   1.371  1.00  0.00           H  
HETATM   40  H3  UNL     1       8.528   2.336   0.309  1.00  0.00           H  
HETATM   41  H4  UNL     1       6.768  -1.409   0.367  1.00  0.00           H  
HETATM   42  H5  UNL     1       6.616  -0.654   2.039  1.00  0.00           H  
HETATM   43  H6  UNL     1       8.244  -0.880   1.224  1.00  0.00           H  
HETATM   44  H7  UNL     1       8.165   1.172  -1.226  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.496   2.031   1.077  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.025   0.117  -1.188  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.986   1.804  -3.433  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.368   2.866  -2.053  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.076   2.782  -2.464  1.00  0.00           H  
HETATM   50  H13 UNL     1       3.648   0.421  -2.871  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.938   1.229   0.089  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.081  -1.543  -0.518  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.362  -1.043   1.208  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.228  -0.168   1.490  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.457  -1.998   1.338  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.546  -2.748  -1.269  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.559  -3.121   0.046  1.00  0.00           H  
HETATM   58  H21 UNL     1      -1.280  -2.740  -1.525  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.703   0.129   0.892  1.00  0.00           H  
HETATM   60  H23 UNL     1      -2.529  -2.796   0.436  1.00  0.00           H  
HETATM   61  H24 UNL     1      -1.543  -2.040   1.777  1.00  0.00           H  
HETATM   62  H25 UNL     1      -3.896  -2.026   2.569  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.922   0.274  -0.663  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.924   2.294   0.072  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.378   3.885   1.805  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.597  -0.511   3.752  1.00  0.00           H  
HETATM   67  H30 UNL     1      -6.294  -0.019   3.951  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.964  -1.669   3.383  1.00  0.00           H  
HETATM   69  H32 UNL     1      -7.242   0.142   0.511  1.00  0.00           H  
HETATM   70  H33 UNL     1      -7.541  -1.094   1.823  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.425  -1.460   0.475  1.00  0.00           H  
HETATM   72  H35 UNL     1      -3.601  -2.234  -1.187  1.00  0.00           H  
HETATM   73  H36 UNL     1      -2.914  -1.419  -2.670  1.00  0.00           H  
HETATM   74  H37 UNL     1      -4.472  -0.937  -2.008  1.00  0.00           H  
HETATM   75  H38 UNL     1      -0.653   1.531  -2.672  1.00  0.00           H  
HETATM   76  H39 UNL     1      -0.599   1.978  -0.958  1.00  0.00           H  
HETATM   77  H40 UNL     1       0.396   0.009  -3.497  1.00  0.00           H  
HETATM   78  H41 UNL     1       1.206  -1.412  -2.645  1.00  0.00           H  
HETATM   79  H42 UNL     1      -0.537  -1.383  -2.955  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4    5
CONECT    3   41   42   43
CONECT    4   44
CONECT    5    6    6   45
CONECT    6    7   46
CONECT    7    8    8    9
CONECT    9   10   11   12
CONECT   10   47   48   49
CONECT   11   50
CONECT   12   13   36   51
CONECT   13   14   15   52
CONECT   14   53
CONECT   15   16   54   55
CONECT   16   17   18   36
CONECT   17   56   57   58
CONECT   18   19   31   59
CONECT   19   20   60   61
CONECT   20   21   21   62
CONECT   21   22   28
CONECT   22   23   31   63
CONECT   23   24   24   64
CONECT   24   25   26
CONECT   25   65
CONECT   26   27   27   28
CONECT   28   29   30
CONECT   29   66   67   68
CONECT   30   69   70   71
CONECT   31   32   33
CONECT   32   72   73   74
CONECT   33   34   34   35
CONECT   35   36   75   76
CONECT   36   37
CONECT   37   77   78   79
END

HMDB0250582
     RDKit          3D
Cucurbitacin I
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.1015    1.6012    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832    0.6858    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626   -0.6437    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.5082   -0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    1.2537    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.8946   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.4494   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3643    0.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.0259   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    2.1700   -2.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904    0.0171   -2.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    0.4847   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -0.7104    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.3743    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.0290    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -1.0257   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.4589   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -0.7187    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.8772    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -1.4717    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.4830    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    0.3333   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    1.6905    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159    2.1996    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    3.4679    1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242    1.4031    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6346    1.9480    2.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991   -0.0969    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253   -0.6358    3.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783   -0.6484    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -0.2422   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -1.2999   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.8659   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    1.6283   -2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.1214   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.0322   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -0.7474   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    2.0842    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9512    0.9622    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    2.3356    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   -1.4093    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -0.6542    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439   -0.8804    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1652    1.1719   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961    2.0308    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    0.1175   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.8038   -3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    2.8655   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    2.7821   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.4206   -2.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    1.2288    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.5434   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   -1.0431    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -0.1680    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9983    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458   -2.7483   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -3.1208    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803   -2.7397   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.1289    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -2.7963    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -2.0403    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -2.0258    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    0.2735   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    2.2937    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    3.8846    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.5112    3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -0.0189    3.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637   -1.6693    3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415    0.1420    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5410   -1.0940    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251   -1.4604    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -2.2340   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.4189   -2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -0.9365   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    1.5308   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.9784   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.0092   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -1.4120   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -1.3832   -2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 22 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 12  1  0
 36 16  1  0
 31 18  1  0
 28 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 35 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₇

Average Molecular Weight

514.659

Monoisotopic Molecular Weight

514.293053692

IUPAC Name

14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

Traditional Name

14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-diene-5,17-dione

CAS Registry Number

Not Available

SMILES

CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3

InChI Key

NISPVUDLMHQFRQ-UHFFFAOYSA-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
25-hydroxysteroid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
3-oxo-delta-1-steroid
3-oxosteroid
2-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
16-hydroxysteroid
Delta-1-steroid
Cyclohexenone
Acyloin
Alpha-hydroxy ketone
Acryloyl-group
Enone
Tertiary alcohol
Cyclic alcohol
Alpha,beta-unsaturated ketone
Ketone
Cyclic ketone
Secondary alcohol
Enol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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
logP	3.33	ALOGPS
logP	3.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.46 m³·mol⁻¹	ChemAxon
Polarizability	56.51 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
DeepCCS	[M-2H]-	257.411	30932474
DeepCCS	[M+Na]+	232.834	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	221.2	32859911
AllCCS	[M+Na]+	221.6	32859911
AllCCS	[M-H]-	225.1	32859911
AllCCS	[M+Na-2H]-	227.8	32859911
AllCCS	[M+HCOO]-	230.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin I	CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4560.4	Standard polar	33892256
Cucurbitacin I	CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3538.2	Standard non polar	33892256
Cucurbitacin I	CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3835.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin I,5TMS,isomer #1	CC(C)(C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3581.8	Semi standard non polar	33892256
Cucurbitacin I,5TMS,isomer #1	CC(C)(C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3727.6	Standard non polar	33892256
Cucurbitacin I,5TMS,isomer #1	CC(C)(C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(C=C(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	4015.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin I GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	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 I 10V, Positive-QTOF	splash10-002b-0002910000-e8c6e7c1292debbcc26c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin I 20V, Positive-QTOF	splash10-052b-9002300000-c78b694f813613869ab1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin I 40V, Positive-QTOF	splash10-0005-9201100000-0626e946a3f036ea98ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin I 10V, Negative-QTOF	splash10-03di-0000190000-dfbdff45d0c427922457	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin I 20V, Negative-QTOF	splash10-0bti-5609670000-33f27012e2ce998e5600	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin I 40V, Negative-QTOF	splash10-000i-1002900000-6113108966082da7d4c3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cucurbitacin

METLIN ID

Not Available

PubChem Compound

2888

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cucurbitacin I (HMDB0250582)

MOL for HMDB0250582 (Cucurbitacin I)

3D MOL for HMDB0250582 (Cucurbitacin I)

3D SDF for HMDB0250582 (Cucurbitacin I)

3D-SDF for HMDB0250582 (Cucurbitacin I)

PDB for HMDB0250582 (Cucurbitacin I)

3D PDB for HMDB0250582 (Cucurbitacin I)

SMILES for HMDB0250582 (Cucurbitacin I)

INCHI for HMDB0250582 (Cucurbitacin I)

Structure for HMDB0250582 (Cucurbitacin I)

3D Structure for HMDB0250582 (Cucurbitacin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra