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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:40:22 UTC

Update Date

2021-09-26 23:02:08 UTC

HMDB ID

HMDB0250581

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cucurbitacin E

Description

Cucurbitacin E 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 E. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cucurbitacin e is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cucurbitacin E 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


  Mrv1533004171500232D          

 40 43  0  0  0  0            999 V2000
   -7.7952    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0250581
     RDKit          3D
Cucurbitacin E
 84 87  0  0  0  0  0  0  0  0999 V2000
   -4.2814    2.5711    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 84  1  0
M  END


  Mrv1533004171500232D          

 40 43  0  0  0  0            999 V2000
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   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 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
 19 21  1  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 15 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250581

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)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/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3

> <INCHI_KEY>
NDYMQXYDSVBNLL-UHFFFAOYSA-N

> <FORMULA>
C32H44O8

> <MOLECULAR_WEIGHT>
556.696

> <EXACT_MASS>
556.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.56051640739247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.4833167283333326

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.942907424646464

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.086397009385625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8838656995388243

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
152.61180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250581
     RDKit          3D
Cucurbitacin E
 84 87  0  0  0  0  0  0  0  0999 V2000
   -4.2814    2.5711    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449    1.8205    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431    2.4001   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.5276    1.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3891   -0.1514    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7074    0.6520    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -1.4896    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -0.1786   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -0.6607   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.3005   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -1.4363    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -1.8643   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -3.2989   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -1.6390   -2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.0154   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.8890    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    0.0311    1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -0.1242    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -1.1150    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -2.3436    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.6367    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.3641    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    1.0276    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.2738    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    0.9117   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    2.1845   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    3.2228   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    4.4864   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    3.0789   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    3.8117   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    1.9985    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2308    2.5951    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.0790   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.2519   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.4322   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    0.0095   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    0.2460   -3.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.0189   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -1.2204   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -2.4342   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850    3.3444    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    3.0393    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.8932    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002   -0.0851   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9129    1.1901    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6591    1.3092   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284   -2.3481    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8812   -1.6081    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4035   -1.6755    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929    0.2880   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.5506   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -3.8734   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -3.5853    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -3.7751   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -2.2520   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.0476   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -1.8338    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    0.3396    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.0845    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.8290    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -3.1313    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -2.1054    2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -2.8086    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -1.4800    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.1267    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.2257    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    1.3058    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.6794   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    2.3423   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    5.1044   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.2777    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    1.7786    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    3.1361    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    1.2175    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269    0.0030   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    1.1695   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -2.3968   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -1.2836   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.3836   -2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.2470   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.9139   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -3.2096   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -2.9694   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -2.2138   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 15  1  0
 39 19  1  0
 34 21  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 38 80  1  0
 38 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -14.551   1.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.025   1.653   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.445   3.079   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -12.080   0.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.344  -0.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.765   2.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.829  -2.308   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.398  -0.418   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   39                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   39                                             
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25   21   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   15   19   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0250581
HETATM    1  C1  UNL     1      -4.281   2.571   1.928  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.145   1.821   0.989  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.543   2.400  -0.068  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.543   0.528   1.197  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.389  -0.151   0.252  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.707   0.652   0.141  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.767  -1.490   0.806  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.714  -0.179  -1.047  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.557  -0.661  -1.372  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.662  -1.301  -0.467  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.954  -1.436   0.742  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.309  -1.864  -0.863  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.396  -3.299  -0.526  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.281  -1.639  -2.263  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.281  -1.015  -0.275  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.230  -0.889   1.226  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.158   0.031   1.726  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.117  -0.124   1.334  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.984  -1.115   0.537  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.001  -2.344   1.421  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.392  -0.637   0.428  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.595   0.364   1.539  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.929   1.028   1.511  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.478   1.274   0.364  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.827   0.912  -0.905  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.254   2.184  -1.424  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.098   3.223  -1.348  1.00  0.00           C  
HETATM   28  O6  UNL     1       3.738   4.486  -1.783  1.00  0.00           O  
HETATM   29  C23 UNL     1       5.462   3.079  -0.796  1.00  0.00           C  
HETATM   30  O7  UNL     1       6.409   3.812  -1.127  1.00  0.00           O  
HETATM   31  C24 UNL     1       5.767   1.998   0.224  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.231   2.595   1.525  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.779   1.079  -0.391  1.00  0.00           C  
HETATM   34  C27 UNL     1       2.912  -0.252  -0.891  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.724  -1.432  -1.502  1.00  0.00           C  
HETATM   36  C29 UNL     1       1.879   0.009  -1.923  1.00  0.00           C  
HETATM   37  O8  UNL     1       2.292   0.246  -3.057  1.00  0.00           O  
HETATM   38  C30 UNL     1       0.480  -0.019  -1.584  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.155  -1.220  -0.684  1.00  0.00           C  
HETATM   40  C32 UNL     1       0.443  -2.434  -1.453  1.00  0.00           C  
HETATM   41  H1  UNL     1      -4.885   3.344   2.460  1.00  0.00           H  
HETATM   42  H2  UNL     1      -3.420   3.039   1.400  1.00  0.00           H  
HETATM   43  H3  UNL     1      -3.882   1.893   2.711  1.00  0.00           H  
HETATM   44  H4  UNL     1      -8.500  -0.085  -0.072  1.00  0.00           H  
HETATM   45  H5  UNL     1      -7.913   1.190   1.069  1.00  0.00           H  
HETATM   46  H6  UNL     1      -7.659   1.309  -0.764  1.00  0.00           H  
HETATM   47  H7  UNL     1      -6.428  -2.348   0.189  1.00  0.00           H  
HETATM   48  H8  UNL     1      -7.881  -1.608   0.859  1.00  0.00           H  
HETATM   49  H9  UNL     1      -6.403  -1.676   1.847  1.00  0.00           H  
HETATM   50  H10 UNL     1      -6.293   0.288  -1.875  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.262  -0.551  -2.446  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.589  -3.873  -1.487  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.306  -3.585   0.092  1.00  0.00           H  
HETATM   54  H14 UNL     1      -1.568  -3.775  -0.020  1.00  0.00           H  
HETATM   55  H15 UNL     1      -2.933  -2.252  -2.708  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.618   0.048  -0.566  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.193  -1.834   1.761  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.900   0.340   2.614  1.00  0.00           H  
HETATM   59  H19 UNL     1       0.360  -0.085   2.386  1.00  0.00           H  
HETATM   60  H20 UNL     1      -0.030   0.829   0.807  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.317  -3.131   1.163  1.00  0.00           H  
HETATM   62  H22 UNL     1       0.852  -2.105   2.498  1.00  0.00           H  
HETATM   63  H23 UNL     1       2.034  -2.809   1.391  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.091  -1.480   0.762  1.00  0.00           H  
HETATM   65  H25 UNL     1       1.784   1.127   1.567  1.00  0.00           H  
HETATM   66  H26 UNL     1       2.588  -0.226   2.506  1.00  0.00           H  
HETATM   67  H27 UNL     1       4.438   1.306   2.450  1.00  0.00           H  
HETATM   68  H28 UNL     1       4.654   0.679  -1.667  1.00  0.00           H  
HETATM   69  H29 UNL     1       2.302   2.342  -1.822  1.00  0.00           H  
HETATM   70  H30 UNL     1       4.392   5.104  -2.274  1.00  0.00           H  
HETATM   71  H31 UNL     1       7.084   3.278   1.282  1.00  0.00           H  
HETATM   72  H32 UNL     1       6.664   1.779   2.144  1.00  0.00           H  
HETATM   73  H33 UNL     1       5.431   3.136   2.044  1.00  0.00           H  
HETATM   74  H34 UNL     1       7.798   1.218   0.026  1.00  0.00           H  
HETATM   75  H35 UNL     1       6.527   0.003  -0.164  1.00  0.00           H  
HETATM   76  H36 UNL     1       6.818   1.169  -1.492  1.00  0.00           H  
HETATM   77  H37 UNL     1       3.323  -2.397  -1.198  1.00  0.00           H  
HETATM   78  H38 UNL     1       4.793  -1.284  -1.205  1.00  0.00           H  
HETATM   79  H39 UNL     1       3.711  -1.384  -2.609  1.00  0.00           H  
HETATM   80  H40 UNL     1      -0.088  -0.247  -2.536  1.00  0.00           H  
HETATM   81  H41 UNL     1       0.043   0.914  -1.214  1.00  0.00           H  
HETATM   82  H42 UNL     1       1.016  -3.210  -0.884  1.00  0.00           H  
HETATM   83  H43 UNL     1      -0.406  -2.969  -1.914  1.00  0.00           H  
HETATM   84  H44 UNL     1       1.109  -2.214  -2.345  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   44   45   46
CONECT    7   47   48   49
CONECT    8    9    9   50
CONECT    9   10   51
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   52   53   54
CONECT   14   55
CONECT   15   16   39   56
CONECT   16   17   18   57
CONECT   17   58
CONECT   18   19   59   60
CONECT   19   20   21   39
CONECT   20   61   62   63
CONECT   21   22   34   64
CONECT   22   23   65   66
CONECT   23   24   24   67
CONECT   24   25   31
CONECT   25   26   34   68
CONECT   26   27   27   69
CONECT   27   28   29
CONECT   28   70
CONECT   29   30   30   31
CONECT   31   32   33
CONECT   32   71   72   73
CONECT   33   74   75   76
CONECT   34   35   36
CONECT   35   77   78   79
CONECT   36   37   37   38
CONECT   38   39   80   81
CONECT   39   40
CONECT   40   82   83   84
END

HMDB0250581
     RDKit          3D
Cucurbitacin E
 84 87  0  0  0  0  0  0  0  0999 V2000
   -4.2814    2.5711    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449    1.8205    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431    2.4001   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    0.5276    1.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3891   -0.1514    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7074    0.6520    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -1.4896    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7142   -0.1786   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -0.6607   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -1.3005   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -1.4363    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -1.8643   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -3.2989   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -1.6390   -2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.0154   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.8890    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    0.0311    1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -0.1242    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -1.1150    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -2.3436    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.6367    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.3641    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    1.0276    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.2738    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    0.9117   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    2.1845   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    3.2228   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    4.4864   -1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    3.0789   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    3.8117   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    1.9985    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2308    2.5951    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.0790   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -0.2519   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.4322   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    0.0095   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    0.2460   -3.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.0189   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -1.2204   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -2.4342   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850    3.3444    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    3.0393    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.8932    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002   -0.0851   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9129    1.1901    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6591    1.3092   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284   -2.3481    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8812   -1.6081    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4035   -1.6755    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929    0.2880   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.5506   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -3.8734   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -3.5853    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -3.7751   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -2.2520   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.0476   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -1.8338    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    0.3396    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.0845    2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.8290    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -3.1313    1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -2.1054    2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -2.8086    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -1.4800    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    1.1267    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.2257    2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    1.3058    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.6794   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    2.3423   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    5.1044   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.2777    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    1.7786    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    3.1361    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    1.2175    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269    0.0030   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    1.1695   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -2.3968   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -1.2836   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.3836   -2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.2470   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.9139   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -3.2096   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -2.9694   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -2.2138   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 15  1  0
 39 19  1  0
 34 21  1  0
 31 24  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 25 68  1  0
 26 69  1  0
 28 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 38 80  1  0
 38 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetic acid	HMDB
6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetic acid	HMDB

Chemical Formula

C₃₂H₄₄O₈

Average Molecular Weight

556.696

Monoisotopic Molecular Weight

556.303618377

IUPAC Name

6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

Traditional Name

6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)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/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3

InChI Key

NDYMQXYDSVBNLL-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

Triterpenoid
Cucurbitacin skeleton
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
Steroid ester
3-oxo-delta-1-steroid
3-oxosteroid
2-hydroxysteroid
16-hydroxysteroid
Hydroxysteroid
Oxosteroid
11-oxosteroid
Delta-1-steroid
Cyclohexenone
Acyloin
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Enol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
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	3.72	ALOGPS
logP	3.48	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.61 m³·mol⁻¹	ChemAxon
Polarizability	60.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	261.306	30932474
DeepCCS	[M+Na]+	236.73	30932474
AllCCS	[M+H]+	228.4	32859911
AllCCS	[M+H-H2O]+	227.0	32859911
AllCCS	[M+NH4]+	229.6	32859911
AllCCS	[M+Na]+	229.9	32859911
AllCCS	[M-H]-	231.6	32859911
AllCCS	[M+Na-2H]-	234.8	32859911
AllCCS	[M+HCOO]-	238.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.5799 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3240.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	166.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	145.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	671.3 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	602.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1143.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	539.6 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	1778.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	156.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	172.6 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin E	CC(=O)OC(C)(C)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	4663.7	Standard polar	33892256
Cucurbitacin E	CC(=O)OC(C)(C)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	3352.5	Standard non polar	33892256
Cucurbitacin E	CC(=O)OC(C)(C)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	3866.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin E,4TMS,isomer #1	CC(=O)OC(C)(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	3609.9	Semi standard non polar	33892256
Cucurbitacin E,4TMS,isomer #1	CC(=O)OC(C)(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	3776.5	Standard non polar	33892256
Cucurbitacin E,4TMS,isomer #1	CC(=O)OC(C)(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	4258.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin E GC-MS (TBDMS_3_1) - 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 E 10V, Positive-QTOF	splash10-002b-0200910000-7076afdb900c643d97e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin E 20V, Positive-QTOF	splash10-01ow-9501410000-14ae268bdebefb7c967c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin E 40V, Positive-QTOF	splash10-014u-9502200000-7ddac577a25749488319	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin E 10V, Negative-QTOF	splash10-0002-0000910000-24fcec891a203b84b208	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin E 20V, Negative-QTOF	splash10-0a4i-9000000000-6ab32b6e22e13bb0aeef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin E 40V, Negative-QTOF	splash10-052s-4001900000-eedb71eee10f2f113aae	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

2784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cucurbitacin E

METLIN ID

Not Available

PubChem Compound

2887

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 E (HMDB0250581)

MOL for HMDB0250581 (Cucurbitacin E)

3D MOL for HMDB0250581 (Cucurbitacin E)

3D SDF for HMDB0250581 (Cucurbitacin E)

3D-SDF for HMDB0250581 (Cucurbitacin E)

PDB for HMDB0250581 (Cucurbitacin E)

3D PDB for HMDB0250581 (Cucurbitacin E)

SMILES for HMDB0250581 (Cucurbitacin E)

INCHI for HMDB0250581 (Cucurbitacin E)

Structure for HMDB0250581 (Cucurbitacin E)

3D Structure for HMDB0250581 (Cucurbitacin E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra