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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:35:46 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034695

Secondary Accession Numbers

HMDB34695

Metabolite Identification

Common Name

Cucurbitacin D

Description

Cucurbitacin D, also known as elatericin a, 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 D.

Structure

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


  Mrv0541 05061308012D          

 37 40  0  0  0  0            999 V2000
   10.7063   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4373    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7859    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 16  9  2  0  0  0  0
 17 13  1  0  0  0  0
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 27  5  1  0  0  0  0
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 34 22  2  0  0  0  0
 35 24  2  0  0  0  0
 36 25  1  0  0  0  0
 37 30  1  0  0  0  0
M  END

HMDB0034695
     RDKit          3D
Cucurbitacin D
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.0434    0.1410   -3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -0.9985   -2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4930    2.5861   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.7564    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6514   -0.5737    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.5913    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 75  1  0
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 35 77  1  0
 35 78  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
M  END


  Mrv0541 05061308012D          

 37 40  0  0  0  0            999 V2000
   10.7063   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7762   -0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 16  9  2  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 34 22  2  0  0  0  0
 35 24  2  0  0  0  0
 36 25  1  0  0  0  0
 37 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034695

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O7/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/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+

> <INCHI_KEY>
SRPHMISUTWFFKJ-VAWYXSNFSA-N

> <FORMULA>
C30H44O7

> <MOLECULAR_WEIGHT>
516.6662

> <EXACT_MASS>
516.308703762

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.63861690208722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(4E)-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]heptadec-7-ene-5,17-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6919595889999988

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479513393282375

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.799964237430462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8062198825595894

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
141.89180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(4E)-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]heptadec-7-ene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034695
     RDKit          3D
Cucurbitacin D
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.0434    0.1410   -3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -0.9985   -2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -1.9498   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.6985   -3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.5325   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    0.7102   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.3224    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    2.5861   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.7564    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    1.4488    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -0.5737    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.5913    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -0.0219    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.7645    3.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.2280    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    1.0957    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    2.0632    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.1047    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.7890    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    0.1131    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.7313   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -1.0128   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -1.5336   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -2.8373   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -3.2167   -3.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -2.5997   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852   -3.4101   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041   -1.3811   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591   -0.4326   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630   -1.8595    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.2662   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.0820   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.0937   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -0.9119   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    1.3559   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5547    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    3.0088    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -0.3065   -3.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    0.8088   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    0.6536   -3.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -2.9270   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189   -2.0328   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -1.5955   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -2.5132   -3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -1.2651   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.3804   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    1.8555    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.6844    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    2.1907    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.6682    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.3357    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -1.0133    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    0.3061    4.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -1.0825    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.3833    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    2.5552    3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.7969    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    1.4477    3.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    2.1892    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    0.1624    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.7339    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    0.3126    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -1.8040    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -0.8150   -2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.7729   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -3.5815   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -3.1350   -3.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -0.5895   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    0.5989   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   -0.6196   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369   -2.6459    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -1.0345    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -2.2944    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.8013   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.9813   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    2.1747   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    2.2047   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    1.3235   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    3.5003   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    3.4271    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    3.4080    1.6815 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  0
  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  1  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
 23 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 35 77  1  0
 35 78  1  0
 37 79  1  0
 37 80  1  0
 37 81  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      19.985  -0.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.670   1.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.342  -4.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.480  -3.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.506  -3.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.099  -0.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.354   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.934   0.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.828   1.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.459   0.078   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.883   0.710   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.349   0.815   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.814  -2.508   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.248   3.352   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.249  -1.447   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.667   1.655   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   16                                                       
CONECT   10    9   20                                                       
CONECT   11   12   21                                                       
CONECT   12   11   25                                                       
CONECT   13   17   18                                                       
CONECT   14   19   27                                                       
CONECT   15   22   28                                                       
CONECT   16    9   17   26                                                  
CONECT   17   13   16   29                                                  
CONECT   18   13   24   31                                                  
CONECT   19   14   23   32                                                  
CONECT   20   10   27   29                                                  
CONECT   21   11   30   33                                                  
CONECT   22   15   29   34                                                  
CONECT   23   19   28   30                                                  
CONECT   24   18   26   35                                                  
CONECT   25    1    2   12   36                                             
CONECT   26    3    4   16   24                                             
CONECT   27    5   14   20   28                                             
CONECT   28    6   15   23   27                                             
CONECT   29    7   17   20   22                                             
CONECT   30    8   21   23   37                                             
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0034695
HETATM    1  C1  UNL     1       6.043   0.141  -3.195  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.535  -0.998  -2.367  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.632  -1.950  -2.003  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.606  -1.699  -3.155  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.769  -0.532  -1.165  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.416   0.710  -0.991  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.697   1.322   0.075  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.493   2.586  -0.044  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.140   0.756   1.306  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.718   1.449   2.505  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.651  -0.574   1.386  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.699   0.591   1.242  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.192  -0.022   2.572  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.382   0.765   3.656  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.261  -0.228   2.167  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.558   1.096   1.528  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.867   2.063   2.681  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.791   1.105   0.677  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.948   0.789   1.603  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.078   0.113   0.973  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.904  -0.731  -0.012  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.531  -1.013  -0.505  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.664  -1.534  -1.920  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.456  -2.837  -1.958  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.568  -3.217  -3.292  1.00  0.00           O  
HETATM   26  C21 UNL     1      -4.790  -2.600  -1.386  1.00  0.00           C  
HETATM   27  O6  UNL     1      -5.685  -3.410  -1.550  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.104  -1.381  -0.596  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.959  -0.433  -1.410  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.963  -1.859   0.580  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.761   0.266  -0.543  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.350   1.082  -1.706  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.322   0.094  -0.900  1.00  0.00           C  
HETATM   34  O7  UNL     1       0.189  -0.912  -1.291  1.00  0.00           O  
HETATM   35  C28 UNL     1       0.458   1.356  -0.715  1.00  0.00           C  
HETATM   36  C29 UNL     1       0.714   1.555   0.802  1.00  0.00           C  
HETATM   37  C30 UNL     1       0.891   3.009   0.941  1.00  0.00           C  
HETATM   38  H1  UNL     1       6.712  -0.306  -3.972  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.628   0.809  -2.555  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.233   0.654  -3.762  1.00  0.00           H  
HETATM   41  H4  UNL     1       6.174  -2.927  -1.739  1.00  0.00           H  
HETATM   42  H5  UNL     1       7.319  -2.033  -2.863  1.00  0.00           H  
HETATM   43  H6  UNL     1       7.198  -1.595  -1.119  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.026  -2.513  -3.529  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.518  -1.265  -0.451  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.742   1.380  -1.826  1.00  0.00           H  
HETATM   47  H10 UNL     1       4.748   1.856   2.294  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.894   0.684   3.294  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.080   2.191   2.967  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.362  -0.668   2.038  1.00  0.00           H  
HETATM   51  H14 UNL     1       1.540  -0.336   0.571  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.659  -1.013   2.746  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.818   0.306   4.440  1.00  0.00           H  
HETATM   54  H17 UNL     1      -0.281  -1.082   1.489  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.799  -0.383   3.129  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.008   2.555   3.089  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.651   2.797   2.414  1.00  0.00           H  
HETATM   58  H21 UNL     1      -1.312   1.448   3.504  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.941   2.189   0.386  1.00  0.00           H  
HETATM   60  H23 UNL     1      -2.629   0.162   2.463  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.336   1.734   2.089  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.079   0.313   1.327  1.00  0.00           H  
HETATM   63  H26 UNL     1      -2.094  -1.804   0.098  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.154  -0.815  -2.602  1.00  0.00           H  
HETATM   65  H28 UNL     1      -1.685  -1.773  -2.379  1.00  0.00           H  
HETATM   66  H29 UNL     1      -2.874  -3.582  -1.372  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.500  -3.135  -3.636  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.825  -0.590  -2.488  1.00  0.00           H  
HETATM   69  H32 UNL     1      -5.757   0.599  -1.071  1.00  0.00           H  
HETATM   70  H33 UNL     1      -7.049  -0.620  -1.205  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.637  -2.646   0.158  1.00  0.00           H  
HETATM   72  H35 UNL     1      -6.597  -1.034   0.910  1.00  0.00           H  
HETATM   73  H36 UNL     1      -5.320  -2.294   1.374  1.00  0.00           H  
HETATM   74  H37 UNL     1      -1.902   0.801  -2.660  1.00  0.00           H  
HETATM   75  H38 UNL     1      -3.452   0.981  -1.681  1.00  0.00           H  
HETATM   76  H39 UNL     1      -2.146   2.175  -1.544  1.00  0.00           H  
HETATM   77  H40 UNL     1      -0.128   2.205  -1.120  1.00  0.00           H  
HETATM   78  H41 UNL     1       1.400   1.323  -1.282  1.00  0.00           H  
HETATM   79  H42 UNL     1       0.988   3.500  -0.067  1.00  0.00           H  
HETATM   80  H43 UNL     1      -0.127   3.427   1.266  1.00  0.00           H  
HETATM   81  H44 UNL     1       1.563   3.408   1.681  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   64   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   27   28
CONECT   28   29   30
CONECT   29   68   69   70
CONECT   30   71   72   73
CONECT   31   32   33
CONECT   32   74   75   76
CONECT   33   34   34   35
CONECT   35   36   77   78
CONECT   36   37
CONECT   37   79   80   81
END

HMDB0034695
     RDKit          3D
Cucurbitacin D
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.0434    0.1410   -3.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -0.9985   -2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -1.9498   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.6985   -3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.5325   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    0.7102   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.3224    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    2.5861   -0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405    0.7564    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    1.4488    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -0.5737    1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.5913    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -0.0219    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.7645    3.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.2280    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    1.0957    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    2.0632    2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.1047    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.7890    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    0.1131    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -0.7313   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -1.0128   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -1.5336   -1.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -2.8373   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -3.2167   -3.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -2.5997   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6852   -3.4101   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041   -1.3811   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591   -0.4326   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630   -1.8595    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.2662   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.0820   -1.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.0937   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -0.9119   -1.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578    1.3559   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5547    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    3.0088    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -0.3065   -3.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    0.8088   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    0.6536   -3.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -2.9270   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189   -2.0328   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -1.5955   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -2.5132   -3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -1.2651   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.3804   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480    1.8555    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.6844    3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    2.1907    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.6682    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.3357    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -1.0133    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    0.3061    4.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -1.0825    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -0.3833    3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    2.5552    3.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    2.7969    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    1.4477    3.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    2.1892    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    0.1624    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.7339    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    0.3126    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -1.8040    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -0.8150   -2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.7729   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -3.5815   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -3.1350   -3.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -0.5895   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    0.5989   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   -0.6196   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369   -2.6459    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -1.0345    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -2.2944    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.8013   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.9813   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    2.1747   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    2.2047   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    1.3235   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    3.5003   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    3.4271    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    3.4080    1.6815 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  0
  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  1  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
 23 65  1  0
 24 66  1  0
 25 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 35 77  1  0
 35 78  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cucurbitacine (D)	HMDB
Elatericin a	HMDB
Elatericine a	HMDB
23,24-Dihydro-cucurbitacin D	HMDB
Cucurbitacin D	MeSH

Chemical Formula

C₃₀H₄₄O₇

Average Molecular Weight

516.6662

Monoisotopic Molecular Weight

516.308703762

IUPAC Name

14-[(4E)-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]heptadec-7-ene-5,17-dione

Traditional Name

14-[(4E)-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]heptadec-7-ene-5,17-dione

CAS Registry Number

3877-86-9

SMILES

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

InChI Identifier

InChI=1S/C30H44O7/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/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+

InChI Key

SRPHMISUTWFFKJ-VAWYXSNFSA-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-5-steroid
2-hydroxysteroid
3-oxosteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
16-hydroxysteroid
Delta-5-steroid
Acyloin
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034695)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034695)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034695)

Source

Endogenous

Endogenous (HMDB: HMDB0034695)

Plant

Plant (HMDB: HMDB0034695)
Cucurbitaceae (HMDB: HMDB0034695)

Animal

Animal (HMDB: HMDB0034695)

Exogenous

Food

Food (HMDB: HMDB0034695)

Gourd

Cucumber (FooDB: FOOD00065)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034695)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034695)

Lipid metabolism pathway (HMDB: HMDB0034695)

Cellular process

Cell signaling (HMDB: HMDB0034695)

Biochemical process

Lipid transport (HMDB: HMDB0034695)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034695)

Molecular messenger

Signaling molecule (HMDB: HMDB0034695)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034695)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 - 152 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.11	ALOGPS
logP	2.69	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.8	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	141.89 m³·mol⁻¹	ChemAxon
Polarizability	57.64 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]-	255.198	30932474
DeepCCS	[M+Na]+	230.621	30932474
AllCCS	[M+H]+	220.4	32859911
AllCCS	[M+H-H2O]+	218.9	32859911
AllCCS	[M+NH4]+	221.8	32859911
AllCCS	[M+Na]+	222.2	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	227.1	32859911
AllCCS	[M+HCOO]-	230.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.38 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1704 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2776.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	155.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	99.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	506.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	540.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	898.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	448.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1380.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	182.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	155.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin D	CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3636.7	Standard polar	33892256
Cucurbitacin D	CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3579.6	Standard non polar	33892256
Cucurbitacin D	CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3815.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin D,1TMS,isomer #1	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	4219.5	Semi standard non polar	33892256
Cucurbitacin D,1TMS,isomer #2	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4085.5	Semi standard non polar	33892256
Cucurbitacin D,1TMS,isomer #3	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4067.8	Semi standard non polar	33892256
Cucurbitacin D,1TMS,isomer #4	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4055.2	Semi standard non polar	33892256
Cucurbitacin D,1TMS,isomer #5	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3909.2	Semi standard non polar	33892256
Cucurbitacin D,1TMS,isomer #6	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3931.4	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #1	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	4169.3	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #10	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	3908.0	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #11	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3784.8	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #12	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3752.8	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #13	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3798.5	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #14	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3756.7	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #15	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3654.4	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #2	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	4131.4	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #3	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	4127.7	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #4	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	4006.8	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #5	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3985.7	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #6	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4006.1	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #7	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	3972.7	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #8	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3862.3	Semi standard non polar	33892256
Cucurbitacin D,2TMS,isomer #9	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3826.4	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #1	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	4057.1	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #10	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3711.1	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #11	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	3838.5	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #12	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3746.7	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #13	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3697.9	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #14	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3730.9	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #15	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3672.6	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #16	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3580.9	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #17	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3673.3	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #18	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3623.7	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #19	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3537.4	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #2	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	4028.6	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #20	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3535.8	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #3	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3943.6	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #4	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3889.7	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #5	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3962.7	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #6	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3861.6	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #7	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3823.7	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #8	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3879.0	Semi standard non polar	33892256
Cucurbitacin D,3TMS,isomer #9	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3810.9	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #1	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3893.6	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #10	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3614.5	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #11	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	3645.5	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #12	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3582.2	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #13	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3498.9	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #14	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3490.1	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #15	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3457.7	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #2	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3805.9	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #3	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3773.8	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #4	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3817.9	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #5	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3744.0	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #6	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3659.0	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #7	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3754.5	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #8	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3702.7	Semi standard non polar	33892256
Cucurbitacin D,4TMS,isomer #9	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3607.0	Semi standard non polar	33892256
Cucurbitacin D,5TMS,isomer #1	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3717.6	Semi standard non polar	33892256
Cucurbitacin D,5TMS,isomer #1	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C	3910.7	Standard non polar	33892256
Cucurbitacin D,5TMS,isomer #2	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3646.2	Semi standard non polar	33892256
Cucurbitacin D,5TMS,isomer #2	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3792.4	Standard non polar	33892256
Cucurbitacin D,5TMS,isomer #3	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3574.6	Semi standard non polar	33892256
Cucurbitacin D,5TMS,isomer #3	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3714.6	Standard non polar	33892256
Cucurbitacin D,5TMS,isomer #4	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3558.5	Semi standard non polar	33892256
Cucurbitacin D,5TMS,isomer #4	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3782.7	Standard non polar	33892256
Cucurbitacin D,5TMS,isomer #5	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3524.5	Semi standard non polar	33892256
Cucurbitacin D,5TMS,isomer #5	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C)O[Si](C)(C)C	3727.8	Standard non polar	33892256
Cucurbitacin D,5TMS,isomer #6	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3431.3	Semi standard non polar	33892256
Cucurbitacin D,5TMS,isomer #6	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3720.5	Standard non polar	33892256
Cucurbitacin D,1TBDMS,isomer #1	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4462.1	Semi standard non polar	33892256
Cucurbitacin D,1TBDMS,isomer #2	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4337.7	Semi standard non polar	33892256
Cucurbitacin D,1TBDMS,isomer #3	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4316.9	Semi standard non polar	33892256
Cucurbitacin D,1TBDMS,isomer #4	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4289.8	Semi standard non polar	33892256
Cucurbitacin D,1TBDMS,isomer #5	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4179.4	Semi standard non polar	33892256
Cucurbitacin D,1TBDMS,isomer #6	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4189.9	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #1	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4645.4	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #10	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4363.9	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #11	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4284.0	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #12	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4264.4	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #13	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4280.1	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #14	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4223.9	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #15	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4150.5	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #2	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4614.2	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #3	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4566.7	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #4	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4487.1	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #5	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C	4475.7	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #6	CC(C)(O)/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(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4486.5	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #7	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4422.3	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #8	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4349.7	Semi standard non polar	33892256
Cucurbitacin D,2TBDMS,isomer #9	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4319.2	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #1	CC(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(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4770.1	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #10	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C	4432.8	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #11	CC(C)(O)/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(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4520.2	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #12	CC(C)(O)/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(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4463.9	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #13	CC(C)(O)/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(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4420.2	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #14	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4424.9	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #15	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4363.1	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #16	CC(C)(O)/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4289.0	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #17	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4363.8	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #18	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4299.7	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #19	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4223.0	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #2	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4696.4	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #20	CC(C)(O)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C	4193.4	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #3	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4640.1	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #4	CC(C)(/C=C/C(=O)C(C)(O[Si](C)(C)C(C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C	4611.4	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #5	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4651.1	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #6	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4582.3	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #7	CC(C)(/C=C/C(=O)C(C)(O)C1C(O[Si](C)(C)C(C)(C)C)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C	4554.4	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #8	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C4(C)C)C3(C)C(=O)CC12C)O[Si](C)(C)C(C)(C)C	4569.3	Semi standard non polar	33892256
Cucurbitacin D,3TBDMS,isomer #9	CC(C)(/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O[Si](C)(C)C(C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C(C)(C)C)=CC12C)O[Si](C)(C)C(C)(C)C	4504.3	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2203920000-313542718d1a47804651	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin D GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1102019000-fd1275dbc427cd0de224	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 10V, Positive-QTOF	splash10-000t-0001910000-a64a24f594c3d1241987	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 20V, Positive-QTOF	splash10-001i-1204900000-7126fe9f002d2651f753	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 40V, Positive-QTOF	splash10-001i-3139700000-7e34ad54867747ba290d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 10V, Negative-QTOF	splash10-066r-2901580000-9c731b728e47c61e945d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 20V, Negative-QTOF	splash10-0a4i-2903100000-2eeffae45ef3a0281d3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 40V, Negative-QTOF	splash10-0a4l-3109200000-794f4dd1592bf02054f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 10V, Negative-QTOF	splash10-014i-0000090000-2baf3d361706523f7619	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 20V, Negative-QTOF	splash10-066r-2505590000-33738230505cef2e30ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 40V, Negative-QTOF	splash10-000l-2002900000-fc65466bcba50ae737c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 10V, Positive-QTOF	splash10-000t-0002910000-058b07d31397432c267c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 20V, Positive-QTOF	splash10-052k-9002300000-1e1f05ab63a984fb3523	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin D 40V, Positive-QTOF	splash10-014j-9413100000-426980d4dc43fb5d4715	2021-09-25	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

Cucurbitacin D

METLIN ID

Not Available

PubChem Compound

5353546

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1701391

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 D (HMDB0034695)

MOL for HMDB0034695 (Cucurbitacin D)

3D MOL for HMDB0034695 (Cucurbitacin D)

3D SDF for HMDB0034695 (Cucurbitacin D)

3D-SDF for HMDB0034695 (Cucurbitacin D)

PDB for HMDB0034695 (Cucurbitacin D)

3D PDB for HMDB0034695 (Cucurbitacin D)

SMILES for HMDB0034695 (Cucurbitacin D)

INCHI for HMDB0034695 (Cucurbitacin D)

Structure for HMDB0034695 (Cucurbitacin D)

3D Structure for HMDB0034695 (Cucurbitacin D)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra