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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:40:30 UTC

Update Date

2021-09-26 23:02:08 UTC

HMDB ID

HMDB0250583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cucurbitacin S

Description

AC1NATFN belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. AC1NATFN is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cucurbitacin s is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cucurbitacin S 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


  Mrv1533004161521442D          

 36 40  0  0  0  0            999 V2000
    1.5923    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007   -0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    1.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3806    1.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1262   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 16 18  1  0  0  0  0
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  3 26  1  0  0  0  0
  6 26  1  0  0  0  0
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  4 28  1  0  0  0  0
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  2 31  1  0  0  0  0
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 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END

HMDB0250583
     RDKit          3D
Cucurbitacin S
 78 82  0  0  0  0  0  0  0  0999 V2000
   -2.9593    2.2622   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.7843   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1025   -0.3734    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.4891    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.4390    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END


  Mrv1533004161521442D          

 36 40  0  0  0  0            999 V2000
    1.5923    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3297   -0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250583

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)OC(CC1=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3

> <INCHI_KEY>
MBYLRWSUZLFUTO-UHFFFAOYSA-N

> <FORMULA>
C30H42O6

> <MOLECULAR_WEIGHT>
498.66

> <EXACT_MASS>
498.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.39228446123896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.070897379666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.299681519044668

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.122368910181343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.100825673050582

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
138.6862

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250583
     RDKit          3D
Cucurbitacin S
 78 82  0  0  0  0  0  0  0  0999 V2000
   -2.9593    2.2622   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.7843   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.3621   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    0.1020   -2.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    0.2289   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -0.7853    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -1.2767    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -1.8245    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -0.2072    2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -2.3239    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -0.3734    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.4891    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.4390    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    0.8959    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.3720   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.6632    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.3292    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.3439    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.2425    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.1056   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.4520   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -2.0215   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -3.2831   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -1.3316   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -1.5381   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -0.3265    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274   -0.8306    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    1.0083    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    0.5936   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    2.0646   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    0.2249   -2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.2930   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.4341   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    0.0713   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -1.3957   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.0955   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    2.5589   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.7548   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    2.7683   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.4179   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    1.2270    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124   -0.0984   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -1.7027   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -2.7434    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533   -1.0480    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -2.1616    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511   -0.7092    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.2865    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    0.5560    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -3.1216    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.4939    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -0.5302    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.2163    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    2.7609   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    2.7449    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    2.9151    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.6238    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.3761    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.0555    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.4444    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.5132   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -1.9937   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -4.0152   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091    0.0554    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166   -1.1303    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.6254    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.8069    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    1.0713   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    1.1353    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.5503   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.5335   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    2.0055   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    1.4260   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.2933   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -1.9209   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -1.5723   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -1.8224    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -0.9747   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36  2  1  0
 36 12  1  0
 34 14  1  0
 29 16  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.972   3.787   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.334   2.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.320   1.202   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.010  -0.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.349  -1.067   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.486  -0.029   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.972  -1.491   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.019  -0.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.655  -1.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.187  -1.734   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.084  -0.482   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.448   0.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.345   2.173   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.878   2.022   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.775   3.274   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.514   0.619   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.046   0.468   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.617  -0.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.836  -1.573   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.519  -2.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.916   1.072   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.813   2.323   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.280   2.474   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.177   3.726   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.748   2.625   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.851   1.373   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.072   2.702   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.637  -1.004   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.236  -0.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.139   1.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.795   2.352   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.097   3.725   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.947  -1.352   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.130  -2.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.933  -0.169   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.039  -2.535   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   26                                             
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   12    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    3    6   27                                             
CONECT   27   26                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30    2   32                                                  
CONECT   32   31                                                            
CONECT   33   29   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0250583
HETATM    1  C1  UNL     1      -2.959   2.262  -1.967  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.926   0.784  -1.927  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.318   0.362  -1.612  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.006   0.102  -2.559  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.939   0.229  -0.284  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.252  -0.785   0.580  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.188  -1.277   1.696  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.468  -1.825   1.147  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.404  -0.207   2.736  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.503  -2.324   2.322  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.103  -0.373   1.193  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.297   0.489   0.494  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.918   0.439   1.171  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.034   0.896   0.038  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.266   2.372  -0.110  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.434   0.663   0.286  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.722  -0.329   1.350  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.194  -0.344   1.589  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.016  -0.243   0.588  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.543  -0.106  -0.810  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.704  -1.452  -1.397  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.903  -2.022  -1.114  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.219  -3.283  -1.588  1.00  0.00           O  
HETATM   24  C20 UNL     1       5.899  -1.332  -0.303  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.115  -1.538  -0.452  1.00  0.00           O  
HETATM   26  C21 UNL     1       5.493  -0.326   0.763  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.827  -0.831   2.127  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.131   1.008   0.488  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.265   0.594  -0.959  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.686   2.065  -1.324  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.498   0.225  -2.181  1.00  0.00           C  
HETATM   32  O6  UNL     1       2.123  -0.293  -3.119  1.00  0.00           O  
HETATM   33  C27 UNL     1       0.034   0.434  -2.363  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.607   0.071  -1.095  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.172  -1.396  -0.882  1.00  0.00           C  
HETATM   36  C30 UNL     1      -2.058   0.096  -0.949  1.00  0.00           C  
HETATM   37  H1  UNL     1      -3.924   2.559  -2.482  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.180   2.755  -2.564  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.007   2.768  -0.989  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.650   0.418  -2.938  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.018   1.227   0.224  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.012  -0.098  -0.403  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.116  -1.703  -0.066  1.00  0.00           H  
HETATM   44  H8  UNL     1      -6.751  -2.743   1.712  1.00  0.00           H  
HETATM   45  H9  UNL     1      -7.253  -1.048   1.198  1.00  0.00           H  
HETATM   46  H10 UNL     1      -6.265  -2.162   0.101  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.651  -0.709   3.704  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.414   0.286   2.892  1.00  0.00           H  
HETATM   49  H13 UNL     1      -6.136   0.556   2.442  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.470  -3.122   1.750  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.728   1.494   0.594  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.681  -0.530   1.591  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.898   1.216   1.961  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.269   2.761  -1.122  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.137   2.745   0.504  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.594   2.915   0.396  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.788   1.624   0.803  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.453  -1.376   1.160  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.236   0.056   2.290  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.522  -0.444   2.633  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.342   0.513  -1.342  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.033  -1.994  -1.972  1.00  0.00           H  
HETATM   63  H27 UNL     1       4.517  -4.015  -1.587  1.00  0.00           H  
HETATM   64  H28 UNL     1       5.809   0.055   2.817  1.00  0.00           H  
HETATM   65  H29 UNL     1       6.917  -1.130   2.108  1.00  0.00           H  
HETATM   66  H30 UNL     1       5.179  -1.625   2.491  1.00  0.00           H  
HETATM   67  H31 UNL     1       5.360   1.807   0.668  1.00  0.00           H  
HETATM   68  H32 UNL     1       6.565   1.071  -0.526  1.00  0.00           H  
HETATM   69  H33 UNL     1       6.950   1.135   1.238  1.00  0.00           H  
HETATM   70  H34 UNL     1       2.837   2.550  -0.354  1.00  0.00           H  
HETATM   71  H35 UNL     1       1.925   2.533  -1.958  1.00  0.00           H  
HETATM   72  H36 UNL     1       3.612   2.006  -1.940  1.00  0.00           H  
HETATM   73  H37 UNL     1      -0.201   1.426  -2.772  1.00  0.00           H  
HETATM   74  H38 UNL     1      -0.333  -0.293  -3.146  1.00  0.00           H  
HETATM   75  H39 UNL     1      -0.750  -1.921  -1.712  1.00  0.00           H  
HETATM   76  H40 UNL     1       0.859  -1.572  -1.132  1.00  0.00           H  
HETATM   77  H41 UNL     1      -0.587  -1.822   0.025  1.00  0.00           H  
HETATM   78  H42 UNL     1      -2.455  -0.975  -0.986  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   36   40
CONECT    3    4    4    5
CONECT    5    6   41   42
CONECT    6    7   11   43
CONECT    7    8    9   10
CONECT    8   44   45   46
CONECT    9   47   48   49
CONECT   10   50
CONECT   11   12
CONECT   12   13   36   51
CONECT   13   14   52   53
CONECT   14   15   16   34
CONECT   15   54   55   56
CONECT   16   17   29   57
CONECT   17   18   58   59
CONECT   18   19   19   60
CONECT   19   20   26
CONECT   20   21   29   61
CONECT   21   22   22   62
CONECT   22   23   24
CONECT   23   63
CONECT   24   25   25   26
CONECT   26   27   28
CONECT   27   64   65   66
CONECT   28   67   68   69
CONECT   29   30   31
CONECT   30   70   71   72
CONECT   31   32   32   33
CONECT   33   34   73   74
CONECT   34   35   36
CONECT   35   75   76   77
CONECT   36   78
END

HMDB0250583
     RDKit          3D
Cucurbitacin S
 78 82  0  0  0  0  0  0  0  0999 V2000
   -2.9593    2.2622   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9263    0.7843   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.3621   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060    0.1020   -2.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    0.2289   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -0.7853    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -1.2767    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -1.8245    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -0.2072    2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -2.3239    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025   -0.3734    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.4891    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.4390    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    0.8959    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.3720   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    0.6632    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.3292    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.3439    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.2425    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.1056   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.4520   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -2.0215   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -3.2831   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986   -1.3316   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1146   -1.5381   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -0.3265    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274   -0.8306    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    1.0083    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    0.5936   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    2.0646   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    0.2249   -2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.2930   -3.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.4341   -2.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    0.0713   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -1.3957   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.0955   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    2.5589   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.7548   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    2.7683   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.4179   -2.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183    1.2270    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124   -0.0984   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159   -1.7027   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -2.7434    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533   -1.0480    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2650   -2.1616    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511   -0.7092    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    0.2865    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    0.5560    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -3.1216    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.4939    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -0.5302    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.2163    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    2.7609   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    2.7449    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    2.9151    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.6238    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.3761    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.0555    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -0.4444    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.5132   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -1.9937   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -4.0152   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091    0.0554    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166   -1.1303    2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.6254    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596    1.8069    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    1.0713   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499    1.1353    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.5503   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.5335   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    2.0055   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    1.4260   -2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.2933   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -1.9209   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -1.5723   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -1.8224    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -0.9747   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36  2  1  0
 36 12  1  0
 34 14  1  0
 29 16  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₆

Average Molecular Weight

498.66

Monoisotopic Molecular Weight

498.298139072

IUPAC Name

17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

Traditional Name

17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosa-16,20-diene-8,13,18-trione

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)OC(CC1=O)C(C)(C)O

InChI Identifier

InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3

InChI Key

MBYLRWSUZLFUTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

11-oxosteroids

Alternative Parents

Substituents

3-oxo-delta-1-steroid
3-oxosteroid
2-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Delta-1-steroid
Cyclohexenone
Oxepane
Tertiary alcohol
Ketone
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Ether
Enol
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Alcohol
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	3.61	ALOGPS
logP	4.07	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.69 m³·mol⁻¹	ChemAxon
Polarizability	55.39 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	255.529	30932474
DeepCCS	[M+Na]+	230.953	30932474
AllCCS	[M+H]+	216.7	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	218.3	32859911
AllCCS	[M+Na]+	218.8	32859911
AllCCS	[M-H]-	223.9	32859911
AllCCS	[M+Na-2H]-	226.2	32859911
AllCCS	[M+HCOO]-	228.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin S	CC1C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)OC(CC1=O)C(C)(C)O	4386.7	Standard polar	33892256
Cucurbitacin S	CC1C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)OC(CC1=O)C(C)(C)O	3173.9	Standard non polar	33892256
Cucurbitacin S	CC1C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)OC(CC1=O)C(C)(C)O	3849.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin S,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C12	3934.2	Semi standard non polar	33892256
Cucurbitacin S,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C12	3810.0	Standard non polar	33892256
Cucurbitacin S,3TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C12	3974.6	Standard polar	33892256
Cucurbitacin S,3TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C21	3903.0	Semi standard non polar	33892256
Cucurbitacin S,3TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C21	3717.7	Standard non polar	33892256
Cucurbitacin S,3TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C21	3980.4	Standard polar	33892256
Cucurbitacin S,3TMS,isomer #3	CC1C(=O)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3794.9	Semi standard non polar	33892256
Cucurbitacin S,3TMS,isomer #3	CC1C(=O)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3725.9	Standard non polar	33892256
Cucurbitacin S,3TMS,isomer #3	CC1C(=O)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3976.5	Standard polar	33892256
Cucurbitacin S,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	3678.2	Semi standard non polar	33892256
Cucurbitacin S,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	3627.7	Standard non polar	33892256
Cucurbitacin S,3TMS,isomer #4	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	4072.6	Standard polar	33892256
Cucurbitacin S,3TMS,isomer #5	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3685.1	Semi standard non polar	33892256
Cucurbitacin S,3TMS,isomer #5	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3535.4	Standard non polar	33892256
Cucurbitacin S,3TMS,isomer #5	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	4107.5	Standard polar	33892256
Cucurbitacin S,3TMS,isomer #6	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	3778.3	Semi standard non polar	33892256
Cucurbitacin S,3TMS,isomer #6	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	3723.1	Standard non polar	33892256
Cucurbitacin S,3TMS,isomer #6	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	4070.4	Standard polar	33892256
Cucurbitacin S,3TMS,isomer #7	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3754.0	Semi standard non polar	33892256
Cucurbitacin S,3TMS,isomer #7	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3623.6	Standard non polar	33892256
Cucurbitacin S,3TMS,isomer #7	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	4065.8	Standard polar	33892256
Cucurbitacin S,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	3689.9	Semi standard non polar	33892256
Cucurbitacin S,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	3719.6	Standard non polar	33892256
Cucurbitacin S,4TMS,isomer #1	CC1=C(O[Si](C)(C)C)CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C12	4001.1	Standard polar	33892256
Cucurbitacin S,4TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3687.4	Semi standard non polar	33892256
Cucurbitacin S,4TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	3625.8	Standard non polar	33892256
Cucurbitacin S,4TMS,isomer #2	CC1C(O[Si](C)(C)C)=CC(C(C)(C)O[Si](C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C)=CC3(C)C21	4024.2	Standard polar	33892256
Cucurbitacin S,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C12	4539.8	Semi standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C12	4358.2	Standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #1	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C12	4166.5	Standard polar	33892256
Cucurbitacin S,3TBDMS,isomer #2	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C21	4518.0	Semi standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #2	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C21	4244.2	Standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #2	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C21	4184.9	Standard polar	33892256
Cucurbitacin S,3TBDMS,isomer #3	CC1C(=O)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4411.0	Semi standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #3	CC1C(=O)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4256.2	Standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #3	CC1C(=O)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4177.3	Standard polar	33892256
Cucurbitacin S,3TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C12	4281.1	Semi standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C12	4153.7	Standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #4	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C12	4294.0	Standard polar	33892256
Cucurbitacin S,3TBDMS,isomer #5	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4295.0	Semi standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #5	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4045.9	Standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #5	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O)OC2CC3(C)C4CC=C5C(C=C(O[Si](C)(C)C(C)(C)C)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4349.2	Standard polar	33892256
Cucurbitacin S,3TBDMS,isomer #6	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C12	4461.2	Semi standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #6	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C12	4279.9	Standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #6	CC1=C(O[Si](C)(C)C(C)(C)C)CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C12	4303.0	Standard polar	33892256
Cucurbitacin S,3TBDMS,isomer #7	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4438.8	Semi standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #7	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4168.5	Standard non polar	33892256
Cucurbitacin S,3TBDMS,isomer #7	CC1C(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)O[Si](C)(C)C(C)(C)C)OC2CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(O[Si](C)(C)C(C)(C)C)=CC3(C)C21	4316.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-2014900000-b6d809e5f1f9657da827	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin S GC-MS (TBDMS_2_4) - 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 S 10V, Positive-QTOF	splash10-001j-0001900000-cf7d3c4e76287bec92e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin S 20V, Positive-QTOF	splash10-00ub-0104900000-94cd1386bd34d6d4b670	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin S 40V, Positive-QTOF	splash10-0006-8219400000-4035163db39569d0c711	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin S 10V, Negative-QTOF	splash10-0002-0000900000-98b8c0b919bd6a2cbee9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin S 20V, Negative-QTOF	splash10-000i-1000900000-77f1e1f36ccbbca02db8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin S 40V, Negative-QTOF	splash10-002b-1101900000-7109e494e8a597a9d1a9	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4482419

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 S (HMDB0250583)

MOL for HMDB0250583 (Cucurbitacin S)

3D MOL for HMDB0250583 (Cucurbitacin S)

3D SDF for HMDB0250583 (Cucurbitacin S)

3D-SDF for HMDB0250583 (Cucurbitacin S)

PDB for HMDB0250583 (Cucurbitacin S)

3D PDB for HMDB0250583 (Cucurbitacin S)

SMILES for HMDB0250583 (Cucurbitacin S)

INCHI for HMDB0250583 (Cucurbitacin S)

Structure for HMDB0250583 (Cucurbitacin S)

3D Structure for HMDB0250583 (Cucurbitacin S)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra