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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:40:18 UTC

Update Date

2021-09-26 23:02:08 UTC

HMDB ID

HMDB0250580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cucurbitacin B 2-sulfate

Description

Cucurbitacin B 2-sulfate 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 very few articles have been published on Cucurbitacin B 2-sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cucurbitacin b 2-sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cucurbitacin B 2-sulfate 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


  Mrv1533004251514192D          

 44 47  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
   -6.6670    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 15 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0250580
     RDKit          3D
Cucurbitacin B 2-sulfate
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.5170   -0.3482    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138   -0.1493    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.8605    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -1.1105    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.8894    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.7796    3.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -2.1046    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.3266    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.4201    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    1.6325   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.5556    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.7900   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3102   -1.6161   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.3490   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4395   -0.4499    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -0.6138    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.6316    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7917    0.4919    4.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    1.6910    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    2.8178    3.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6363   -2.0264    1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5178    0.5149   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.0147   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381    0.6372    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8487   -0.5103   -3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0900    0.6661    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    2.0788    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251514192D          

 44 47  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
   -6.6670    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.3556    0.1019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -0.1784    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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 25 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 15 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250580

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O11S/c1-17(33)42-27(2,3)13-12-23(35)32(9,38)25-20(34)15-29(6)22-11-10-18-19(31(22,8)24(36)16-30(25,29)7)14-21(43-44(39,40)41)26(37)28(18,4)5/h10,12-13,19-22,25,34,38H,11,14-16H2,1-9H3,(H,39,40,41)

> <INCHI_KEY>
OCFTZYJLDGPTQM-UHFFFAOYSA-N

> <FORMULA>
C32H46O11S

> <MOLECULAR_WEIGHT>
638.77

> <EXACT_MASS>
638.276083475

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.82139272079513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.748030080061397

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.942765496702293

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4774164276576416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8838655986951443

> <JCHEM_POLAR_SURFACE_AREA>
181.57

> <JCHEM_REFRACTIVITY>
161.03510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250580
     RDKit          3D
Cucurbitacin B 2-sulfate
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.5170   -0.3482    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138   -0.1493    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.8605    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -1.1105    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.8894    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.7796    3.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -2.1046    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.3266    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.4201    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    1.6325   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.5556    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.7900   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.7380   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    3.0798   -1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.7274   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.9289   -3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.0644   -4.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.5146   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.9886   -2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.4947   -2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    0.5291   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -0.7278   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -1.6161   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.3490   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -0.1523    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4499    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -0.6138    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.6316    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    1.3510    3.3243 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7917    0.4919    4.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    1.6910    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    2.8178    3.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028   -1.6614    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6363   -2.0264    1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -2.3051    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.8439   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.4972    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    0.6310   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    2.0944    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.3587    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -0.3591    1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    1.0188    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    0.5149   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.0147   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381    0.6372    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   -1.0440    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -0.7382   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692   -0.8328    3.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -1.5868    4.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.1881    4.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -3.0297    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -2.2451    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -1.9394    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    1.1605    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.3872   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    0.7239   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485    2.3840   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.1803   -3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    3.6965   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.2084   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.9183   -3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -0.6489   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    1.1004   -4.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -0.5411   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    2.8926   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    2.7291   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    3.0639   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    1.3042   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.5103   -3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -1.4004   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006   -2.5230   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298    0.5393    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723    0.3691    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -1.4517    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709   -0.8662    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    3.2504    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5954   -3.2538   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952   -3.6725   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463   -2.0309   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -3.4570    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -3.5621    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885   -4.4618    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    2.1052    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.6319    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    2.6083   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.6661    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    2.0788    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.5700   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.2166   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -1.3037   -0.4496 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
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 44 90  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-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  S   UNK     0       4.397   0.190   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       3.874   1.639   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.845   0.713   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.949  -0.333   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   44  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   43                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   43                                             
CONECT   20   19                                                            
CONECT   21   19   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   24   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   25   21   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   15   19   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0250580
HETATM    1  C1  UNL     1       8.517  -0.348   1.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.214  -0.149   1.693  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.964   0.861   2.394  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.195  -1.110   1.569  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.955  -0.889   2.233  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.192  -0.780   3.708  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.095  -2.105   1.953  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.270   0.327   1.711  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.867   0.420   0.460  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.201   1.633  -0.000  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.046   2.556   0.867  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.729   1.790  -1.401  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.971   1.738  -2.277  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.239   3.080  -1.504  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.776   0.727  -1.836  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.359   0.929  -3.300  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.082   0.064  -4.159  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.110   0.515  -3.362  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.602   0.989  -2.042  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.639   2.495  -2.175  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.978   0.529  -1.640  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.362  -0.728  -2.297  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.310  -1.616  -1.619  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.788  -1.349  -0.460  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.431  -0.152   0.271  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.439  -0.450   1.751  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.926  -0.614   2.131  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.496   0.632   1.969  1.00  0.00           O  
HETATM   29  S1  UNL     1      -6.054   1.351   3.324  1.00  0.00           S  
HETATM   30  O7  UNL     1      -5.792   0.492   4.528  1.00  0.00           O  
HETATM   31  O8  UNL     1      -7.507   1.691   3.309  1.00  0.00           O  
HETATM   32  O9  UNL     1      -5.220   2.818   3.532  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.503  -1.661   1.283  1.00  0.00           C  
HETATM   34  O10 UNL     1      -6.636  -2.026   1.486  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.759  -2.305   0.175  1.00  0.00           C  
HETATM   36  C25 UNL     1      -5.734  -2.844  -0.844  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.027  -3.497   0.763  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.242   0.631  -0.166  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.578   2.094   0.197  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.013   0.359   0.645  1.00  0.00           C  
HETATM   41  O11 UNL     1      -0.995  -0.359   1.616  1.00  0.00           O  
HETATM   42  C30 UNL     1       0.281   1.019   0.227  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.518   0.515  -1.143  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.383  -1.015  -0.944  1.00  0.00           C  
HETATM   45  H1  UNL     1       9.038   0.637   0.995  1.00  0.00           H  
HETATM   46  H2  UNL     1       9.168  -1.044   1.584  1.00  0.00           H  
HETATM   47  H3  UNL     1       8.415  -0.738  -0.017  1.00  0.00           H  
HETATM   48  H4  UNL     1       6.269  -0.833   3.926  1.00  0.00           H  
HETATM   49  H5  UNL     1       4.645  -1.587   4.260  1.00  0.00           H  
HETATM   50  H6  UNL     1       4.801   0.188   4.088  1.00  0.00           H  
HETATM   51  H7  UNL     1       4.733  -3.030   1.928  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.420  -2.245   2.831  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.545  -1.939   1.015  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.104   1.160   2.405  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.025  -0.387  -0.219  1.00  0.00           H  
HETATM   56  H12 UNL     1       4.396   0.724  -2.345  1.00  0.00           H  
HETATM   57  H13 UNL     1       4.749   2.384  -1.819  1.00  0.00           H  
HETATM   58  H14 UNL     1       3.769   2.180  -3.285  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.830   3.696  -1.998  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.409  -0.208  -1.861  1.00  0.00           H  
HETATM   61  H17 UNL     1       1.568   1.918  -3.685  1.00  0.00           H  
HETATM   62  H18 UNL     1       2.475  -0.649  -3.589  1.00  0.00           H  
HETATM   63  H19 UNL     1      -0.546   1.100  -4.217  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.112  -0.541  -3.574  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.026   2.893  -3.009  1.00  0.00           H  
HETATM   66  H22 UNL     1      -1.692   2.729  -2.527  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.488   3.064  -1.274  1.00  0.00           H  
HETATM   68  H24 UNL     1      -2.697   1.304  -2.072  1.00  0.00           H  
HETATM   69  H25 UNL     1      -2.849  -0.510  -3.307  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.528  -1.400  -2.593  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.601  -2.523  -2.138  1.00  0.00           H  
HETATM   72  H28 UNL     1      -4.330   0.539   0.125  1.00  0.00           H  
HETATM   73  H29 UNL     1      -3.072   0.369   2.382  1.00  0.00           H  
HETATM   74  H30 UNL     1      -3.007  -1.452   1.995  1.00  0.00           H  
HETATM   75  H31 UNL     1      -4.971  -0.866   3.213  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.049   3.250   2.665  1.00  0.00           H  
HETATM   77  H33 UNL     1      -6.595  -3.254  -0.269  1.00  0.00           H  
HETATM   78  H34 UNL     1      -5.295  -3.672  -1.426  1.00  0.00           H  
HETATM   79  H35 UNL     1      -6.146  -2.031  -1.475  1.00  0.00           H  
HETATM   80  H36 UNL     1      -2.938  -3.457   0.544  1.00  0.00           H  
HETATM   81  H37 UNL     1      -4.141  -3.562   1.865  1.00  0.00           H  
HETATM   82  H38 UNL     1      -4.388  -4.462   0.351  1.00  0.00           H  
HETATM   83  H39 UNL     1      -3.376   2.105   1.012  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.757   2.632   0.659  1.00  0.00           H  
HETATM   85  H41 UNL     1      -3.093   2.608  -0.639  1.00  0.00           H  
HETATM   86  H42 UNL     1       1.090   0.666   0.900  1.00  0.00           H  
HETATM   87  H43 UNL     1       0.161   2.079   0.371  1.00  0.00           H  
HETATM   88  H44 UNL     1       0.714  -1.570  -1.815  1.00  0.00           H  
HETATM   89  H45 UNL     1       1.192  -1.217  -0.170  1.00  0.00           H  
HETATM   90  H46 UNL     1      -0.533  -1.304  -0.450  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   48   49   50
CONECT    7   51   52   53
CONECT    8    9    9   54
CONECT    9   10   55
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   56   57   58
CONECT   14   59
CONECT   15   16   43   60
CONECT   16   17   18   61
CONECT   17   62
CONECT   18   19   63   64
CONECT   19   20   21   43
CONECT   20   65   66   67
CONECT   21   22   38   68
CONECT   22   23   69   70
CONECT   23   24   24   71
CONECT   24   25   35
CONECT   25   26   38   72
CONECT   26   27   73   74
CONECT   27   28   33   75
CONECT   28   29
CONECT   29   30   30   31   31
CONECT   29   32
CONECT   32   76
CONECT   33   34   34   35
CONECT   35   36   37
CONECT   36   77   78   79
CONECT   37   80   81   82
CONECT   38   39   40
CONECT   39   83   84   85
CONECT   40   41   41   42
CONECT   42   43   86   87
CONECT   43   44
CONECT   44   88   89   90
END

HMDB0250580
     RDKit          3D
Cucurbitacin B 2-sulfate
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.5170   -0.3482    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2138   -0.1493    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    0.8605    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -1.1105    1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.8894    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.7796    3.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -2.1046    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.3266    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.4201    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    1.6325   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.5556    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    1.7900   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    1.7380   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    3.0798   -1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.7274   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.9289   -3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.0644   -4.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.5146   -3.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.9886   -2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.4947   -2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    0.5291   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -0.7278   -2.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -1.6161   -1.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -1.3490   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -0.1523    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -0.4499    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -0.6138    2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    0.6316    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0540    1.3510    3.3243 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7917    0.4919    4.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5070    1.6910    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    2.8178    3.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028   -1.6614    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6363   -2.0264    1.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -2.3051    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -2.8439   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -3.4972    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    0.6310   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781    2.0944    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.3587    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -0.3591    1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    1.0188    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    0.5149   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.0147   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381    0.6372    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   -1.0440    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4147   -0.7382   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692   -0.8328    3.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -1.5868    4.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012    0.1881    4.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -3.0297    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -2.2451    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -1.9394    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    1.1605    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -0.3872   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    0.7239   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485    2.3840   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.1803   -3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    3.6965   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.2084   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    1.9183   -3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -0.6489   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    1.1004   -4.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -0.5411   -3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    2.8926   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    2.7291   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    3.0639   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    1.3042   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.5103   -3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -1.4004   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006   -2.5230   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298    0.5393    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723    0.3691    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -1.4517    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709   -0.8662    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    3.2504    2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5954   -3.2538   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952   -3.6725   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463   -2.0309   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -3.4570    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -3.5621    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885   -4.4618    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    2.1052    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.6319    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    2.6083   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900    0.6661    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    2.0788    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.5700   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.2166   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -1.3037   -0.4496 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  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
 27 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 15  1  0
 43 19  1  0
 38 21  1  0
 35 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  6 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 32 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 42 86  1  0
 42 87  1  0
 44 88  1  0
 44 89  1  0
 44 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cucurbitacin b 2-sulfuric acid	Generator
Cucurbitacin b 2-sulphate	Generator
Cucurbitacin b 2-sulphuric acid	Generator
{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-7-en-4-yl}oxidanesulfonate	HMDB
{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-7-en-4-yl}oxidanesulphonate	HMDB
{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-7-en-4-yl}oxidanesulphonic acid	HMDB
{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl}oxidanesulfonate	HMDB
{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl}oxidanesulphonate	HMDB
{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl}oxidanesulphonic acid	HMDB

Chemical Formula

C₃₂H₄₆O₁₁S

Average Molecular Weight

638.77

Monoisotopic Molecular Weight

638.276083475

IUPAC Name

{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl}oxidanesulfonic acid

Traditional Name

{14-[6-(acetyloxy)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H46O11S/c1-17(33)42-27(2,3)13-12-23(35)32(9,38)25-20(34)15-29(6)22-11-10-18-19(31(22,8)24(36)16-30(25,29)7)14-21(43-44(39,40)41)26(37)28(18,4)5/h10,12-13,19-22,25,34,38H,11,14-16H2,1-9H3,(H,39,40,41)

InChI Key

OCFTZYJLDGPTQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.33	ALOGPS
logP	1.75	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	181.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.04 m³·mol⁻¹	ChemAxon
Polarizability	66.82 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]-	275.209	30932474
DeepCCS	[M+Na]+	250.225	30932474
AllCCS	[M+H]+	238.8	32859911
AllCCS	[M+H-H2O]+	237.9	32859911
AllCCS	[M+NH4]+	239.7	32859911
AllCCS	[M+Na]+	239.9	32859911
AllCCS	[M-H]-	242.8	32859911
AllCCS	[M+Na-2H]-	246.8	32859911
AllCCS	[M+HCOO]-	251.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.7393 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3247.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	164.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	654.3 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	647.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1130.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	534.4 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	1846.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	164.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	146.1 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	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin B 2-sulfate	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OS(O)(=O)=O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4671.4	Standard polar	33892256
Cucurbitacin B 2-sulfate	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OS(O)(=O)=O)C(=O)C4(C)C)C3(C)C(=O)CC12C	3467.3	Standard non polar	33892256
Cucurbitacin B 2-sulfate	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OS(O)(=O)=O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4301.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cucurbitacin B 2-sulfate,3TMS,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(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4245.6	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,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(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4857.6	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,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(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(=O)CC12C	4883.8	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #10	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3999.3	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #10	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4623.6	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #10	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	5140.7	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #2	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(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4094.4	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #2	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(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4617.2	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #2	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(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4936.3	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #3	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(CC(OS(=O)(=O)O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4035.2	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #3	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(CC(OS(=O)(=O)O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4722.0	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #3	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(CC(OS(=O)(=O)O)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	5019.8	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #4	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4164.6	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #4	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4737.0	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #4	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4971.6	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #5	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4113.9	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #5	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4789.6	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #5	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	5023.5	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #6	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3970.1	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #6	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4540.5	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #6	CC(=O)OC(C)(C)C=CC(=O)C(C)(O[Si](C)(C)C)C1C(O)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	5098.6	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #7	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4112.8	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #7	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	4685.3	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #7	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(=O)CC12C	5016.2	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #8	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4077.9	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #8	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4755.7	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #8	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O[Si](C)(C)C)C(=O)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	5064.1	Standard polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #9	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	3931.0	Semi standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #9	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	4488.8	Standard non polar	33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #9	CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O[Si](C)(C)C)CC2(C)C3CC=C4C(CC(OS(=O)(=O)O)=C(O[Si](C)(C)C)C4(C)C)C3(C)C(O[Si](C)(C)C)=CC12C	5141.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_5) - 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 B 2-sulfate 10V, Positive-QTOF	splash10-01t9-0200190000-387fd733efe3edb6365f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 20V, Positive-QTOF	splash10-0005-9501630000-e0e3faa9f2f6f8864efd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 40V, Positive-QTOF	splash10-014u-9503210000-85cf120adbc75e61cf1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 10V, Negative-QTOF	splash10-004i-0000090000-baf5875339acb99855bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 20V, Negative-QTOF	splash10-0a4i-9000000000-26920d692ad887ecaf66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 40V, Negative-QTOF	splash10-06fs-6000090000-b7b4646a7bbc35413e57	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

73241701

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 B 2-sulfate (HMDB0250580)

MOL for HMDB0250580 (Cucurbitacin B 2-sulfate)

3D MOL for HMDB0250580 (Cucurbitacin B 2-sulfate)

3D SDF for HMDB0250580 (Cucurbitacin B 2-sulfate)

3D-SDF for HMDB0250580 (Cucurbitacin B 2-sulfate)

PDB for HMDB0250580 (Cucurbitacin B 2-sulfate)

3D PDB for HMDB0250580 (Cucurbitacin B 2-sulfate)

SMILES for HMDB0250580 (Cucurbitacin B 2-sulfate)

INCHI for HMDB0250580 (Cucurbitacin B 2-sulfate)

Structure for HMDB0250580 (Cucurbitacin B 2-sulfate)

3D Structure for HMDB0250580 (Cucurbitacin B 2-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra