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Showing metabocard for Cucurbitacin B 2-sulfate (HMDB0250580)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:40:18 UTC
Update Date2021-09-26 23:02:08 UTC
HMDB IDHMDB0250580
Secondary Accession NumbersNone
Metabolite Identification
Common NameCucurbitacin B 2-sulfate
Description{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 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. {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 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 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250580 (Cucurbitacin B 2-sulfate)


  Mrv1533004251514192D          

 44 47  0  0  0  0            999 V2000
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M  END
Download

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

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
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    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
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M  END
Download

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


  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
   -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
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 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

$$$$
Download

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

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
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 15 16  1  0
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 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
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PDB for HMDB0250580 (Cucurbitacin B 2-sulfate)

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

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
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SMILES for HMDB0250580 (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
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INCHI for HMDB0250580 (Cucurbitacin B 2-sulfate)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{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}oxidanesulfonateGenerator
{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}oxidanesulphonateGenerator
{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 acidGenerator
{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}oxidanesulfonateGenerator
{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}oxidanesulphonateGenerator
{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 acidGenerator
Chemical FormulaC32H46O11S
Average Molecular Weight638.77
Monoisotopic Molecular Weight638.276083475
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 NumberNot 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 KeyOCFTZYJLDGPTQM-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassCucurbitacins
Direct ParentCucurbitacins
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 FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.33ALOGPS
logP1.75ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area181.57 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity161.04 m³·mol⁻¹ChemAxon
Polarizability66.82 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-275.20930932474
DeepCCS[M+Na]+250.22530932474
AllCCS[M+H]+238.832859911
AllCCS[M+H-H2O]+237.932859911
AllCCS[M+NH4]+239.732859911
AllCCS[M+Na]+239.932859911
AllCCS[M-H]-242.832859911
AllCCS[M+Na-2H]-246.832859911
AllCCS[M+HCOO]-251.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cucurbitacin B 2-sulfateCC(=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)CC12C4671.4Standard polar33892256
Cucurbitacin B 2-sulfateCC(=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)CC12C3467.3Standard non polar33892256
Cucurbitacin B 2-sulfateCC(=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)CC12C4301.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cucurbitacin B 2-sulfate,3TMS,isomer #1CC(=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)CC12C4245.6Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #1CC(=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)CC12C4857.6Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #1CC(=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)CC12C4883.8Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #10CC(=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)=CC12C3999.3Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #10CC(=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)=CC12C4623.6Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #10CC(=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)=CC12C5140.7Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #2CC(=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)CC12C4094.4Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #2CC(=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)CC12C4617.2Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #2CC(=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)CC12C4936.3Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #3CC(=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)=CC12C4035.2Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #3CC(=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)=CC12C4722.0Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #3CC(=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)=CC12C5019.8Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #4CC(=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)CC12C4164.6Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #4CC(=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)CC12C4737.0Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #4CC(=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)CC12C4971.6Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #5CC(=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)=CC12C4113.9Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #5CC(=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)=CC12C4789.6Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #5CC(=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)=CC12C5023.5Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #6CC(=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)=CC12C3970.1Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #6CC(=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)=CC12C4540.5Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #6CC(=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)=CC12C5098.6Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #7CC(=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)CC12C4112.8Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #7CC(=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)CC12C4685.3Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #7CC(=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)CC12C5016.2Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #8CC(=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)=CC12C4077.9Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #8CC(=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)=CC12C4755.7Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #8CC(=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)=CC12C5064.1Standard polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #9CC(=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)=CC12C3931.0Semi standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #9CC(=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)=CC12C4488.8Standard non polar33892256
Cucurbitacin B 2-sulfate,3TMS,isomer #9CC(=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)=CC12C5141.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cucurbitacin B 2-sulfate GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 10V, Positive-QTOFsplash10-01t9-0200190000-387fd733efe3edb6365f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 20V, Positive-QTOFsplash10-0005-9501630000-e0e3faa9f2f6f8864efd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 40V, Positive-QTOFsplash10-014u-9503210000-85cf120adbc75e61cf1e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 10V, Negative-QTOFsplash10-004i-0000090000-baf5875339acb99855bc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 20V, Negative-QTOFsplash10-0a4i-9000000000-26920d692ad887ecaf662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitacin B 2-sulfate 40V, Negative-QTOFsplash10-06fs-6000090000-b7b4646a7bbc35413e572021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73241701
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]