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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:18:47 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035345

Secondary Accession Numbers

HMDB35345

Metabolite Identification

Common Name

(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]

Description

(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review a significant number of articles have been published on (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside].

Structure

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

  Mrv0541 02241209242D          

 58 63  0  0  0  0            999 V2000
   -0.8697    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6241    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    3.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    3.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536    2.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -3.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -3.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -3.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051   -1.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213   -3.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536   -2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0536   -0.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375    0.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 51 56  1  0  0  0  0
 52 53  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0035345
     RDKit          3D
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6...
128133  0  0  0  0  0  0  0  0999 V2000
  -10.2441   -1.8032    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0867   -2.1949    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4926   -3.6560    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9742   -1.4395    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851   -2.0822    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130   -0.6203    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251   -0.4774   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753   -1.3004    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189    0.9490   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    1.4899    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892    1.6268   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.8679   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    0.2791   -2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545    0.6597   -2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.8370   -3.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    1.8316   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    3.0331   -3.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    1.2930   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.1903   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -0.7936   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.1310   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.2850   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    2.0650    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.2093    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.0322    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.5563    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6476    0.1973    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.0540    2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    0.0215    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5536   -0.1970   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -1.3903   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -1.4705   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118   -1.8453    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6635   -0.9440    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048   -0.3732   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6868   -0.7461   -3.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282    0.9720   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3557    1.2439   -2.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4298    1.0170   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599    2.1197   -0.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -1.2191    3.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241209242D          

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M  END
> <DATABASE_ID>
HMDB0035345

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O16/c1-37(2,53)14-13-25(45)42(8,54)34-21(44)15-39(5)24-11-9-19-20(41(24,7)26(46)16-40(34,39)6)10-12-27(38(19,3)4)58-36-33(52)31(50)29(48)23(57-36)18-55-35-32(51)30(49)28(47)22(17-43)56-35/h9,20-25,27-36,43-45,47-54H,10-18H2,1-8H3

> <INCHI_KEY>
RLSXWJUYUFUJLU-UHFFFAOYSA-N

> <FORMULA>
C42H70O16

> <MOLECULAR_WEIGHT>
830.9956

> <EXACT_MASS>
830.466386192

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
89.45746474554531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-1.2594321426666673

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.412648437837824

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.901604092696985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.239044223577051

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
205.93150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035345
     RDKit          3D
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6...
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    3.0152   -3.5463    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.623   0.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.623  -0.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.289  -1.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.043  -0.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.043   0.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.289   1.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.377  -1.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.709  -0.713   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.709   0.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.377   1.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.038   1.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.038   3.133   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.709   3.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.377   3.133   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.495   1.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.393   2.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.495   3.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.495   5.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.830   5.914   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.164   5.146   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.498   5.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.833   5.146   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.167   5.914   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.830   7.457   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.161   5.914   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.495   6.688   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.833   3.603   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.167   4.374   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.935   2.367   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.038   4.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.038   0.055   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.043   3.899   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.377   0.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.060  -2.819   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.479  -2.819   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.960  -1.485   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.359  -2.976   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.845  -3.387   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.233  -4.881   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.135  -5.963   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.652  -5.554   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.266  -4.066   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.778  -3.660   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.551  -6.637   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.523  -7.457   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.719  -5.292   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.819  -4.210   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.156  -3.438   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.156  -1.896   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.493  -1.124   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.830  -1.896   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.830  -3.438   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.493  -4.210   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.493  -5.752   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -13.167  -4.210   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.167  -1.124   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.493   0.418   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -11.830   1.189   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4   34   35                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   33                                             
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   32                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   25   26                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   28                                             
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   18                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29   16                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32   14                                                            
CONECT   33   10                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   37   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   48   52   54                                                  
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   50   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

COMPND    HMDB0035345
HETATM    1  C1  UNL     1     -10.244  -1.803   2.316  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.087  -2.195   0.880  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.493  -3.656   0.764  1.00  0.00           C  
HETATM    4  O1  UNL     1     -10.974  -1.440   0.116  1.00  0.00           O  
HETATM    5  C4  UNL     1      -8.685  -2.082   0.359  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.213  -0.620   0.484  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.825  -0.477  -0.034  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.975  -1.300   0.721  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.319   0.949  -0.124  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.257   1.490   1.256  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.289   1.627  -0.859  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.001   0.868  -0.834  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.258   0.279  -2.204  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.555   0.660  -2.639  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.205   0.837  -3.121  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.366   1.832  -2.324  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.240   3.033  -3.258  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.000   1.293  -2.029  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.953  -0.190  -1.976  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.084  -0.794  -0.960  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.217  -0.131  -0.222  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.084   1.285  -0.392  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.512   2.065   0.732  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.010   1.209   1.843  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.760   0.032   1.227  1.00  0.00           C  
HETATM   26  O5  UNL     1       2.562  -0.556   2.149  1.00  0.00           O  
HETATM   27  C22 UNL     1       3.901  -0.705   1.827  1.00  0.00           C  
HETATM   28  O6  UNL     1       4.648   0.197   2.573  1.00  0.00           O  
HETATM   29  C23 UNL     1       5.998   0.054   2.451  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.530   0.022   1.041  1.00  0.00           C  
HETATM   31  O7  UNL     1       7.920  -0.128   1.156  1.00  0.00           O  
HETATM   32  C25 UNL     1       8.554  -0.197  -0.091  1.00  0.00           C  
HETATM   33  O8  UNL     1       9.184  -1.390  -0.203  1.00  0.00           O  
HETATM   34  C26 UNL     1      10.394  -1.470  -0.803  1.00  0.00           C  
HETATM   35  C27 UNL     1      11.512  -1.845   0.179  1.00  0.00           C  
HETATM   36  O9  UNL     1      11.664  -0.944   1.202  1.00  0.00           O  
HETATM   37  C28 UNL     1      10.805  -0.373  -1.714  1.00  0.00           C  
HETATM   38  O10 UNL     1      10.687  -0.746  -3.070  1.00  0.00           O  
HETATM   39  C29 UNL     1      10.228   0.972  -1.459  1.00  0.00           C  
HETATM   40  O11 UNL     1       9.356   1.244  -2.543  1.00  0.00           O  
HETATM   41  C30 UNL     1       9.430   1.017  -0.205  1.00  0.00           C  
HETATM   42  O12 UNL     1       8.560   2.120  -0.275  1.00  0.00           O  
HETATM   43  C31 UNL     1       6.361  -1.219   3.187  1.00  0.00           C  
HETATM   44  O13 UNL     1       6.109  -1.052   4.548  1.00  0.00           O  
HETATM   45  C32 UNL     1       5.628  -2.390   2.604  1.00  0.00           C  
HETATM   46  O14 UNL     1       5.396  -3.263   3.699  1.00  0.00           O  
HETATM   47  C33 UNL     1       4.396  -2.092   1.841  1.00  0.00           C  
HETATM   48  O15 UNL     1       3.379  -2.924   2.373  1.00  0.00           O  
HETATM   49  C34 UNL     1       0.611  -0.875   0.737  1.00  0.00           C  
HETATM   50  C35 UNL     1       1.176  -2.092  -0.001  1.00  0.00           C  
HETATM   51  C36 UNL     1      -0.195  -1.369   1.918  1.00  0.00           C  
HETATM   52  C37 UNL     1      -1.306   2.012  -0.893  1.00  0.00           C  
HETATM   53  C38 UNL     1      -0.794   3.379  -1.312  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.290   2.089   0.203  1.00  0.00           C  
HETATM   55  O16 UNL     1      -2.078   1.592   1.267  1.00  0.00           O  
HETATM   56  C40 UNL     1      -3.546   2.795  -0.056  1.00  0.00           C  
HETATM   57  C41 UNL     1      -4.284   2.107  -1.173  1.00  0.00           C  
HETATM   58  C42 UNL     1      -5.294   3.155  -1.676  1.00  0.00           C  
HETATM   59  H1  UNL     1     -11.305  -2.058   2.599  1.00  0.00           H  
HETATM   60  H2  UNL     1      -9.615  -2.356   3.021  1.00  0.00           H  
HETATM   61  H3  UNL     1     -10.176  -0.690   2.459  1.00  0.00           H  
HETATM   62  H4  UNL     1     -11.581  -3.694   0.989  1.00  0.00           H  
HETATM   63  H5  UNL     1     -10.374  -4.029  -0.287  1.00  0.00           H  
HETATM   64  H6  UNL     1      -9.915  -4.239   1.487  1.00  0.00           H  
HETATM   65  H7  UNL     1     -10.609  -1.350  -0.821  1.00  0.00           H  
HETATM   66  H8  UNL     1      -8.700  -2.312  -0.720  1.00  0.00           H  
HETATM   67  H9  UNL     1      -7.988  -2.739   0.894  1.00  0.00           H  
HETATM   68  H10 UNL     1      -8.947  -0.044  -0.133  1.00  0.00           H  
HETATM   69  H11 UNL     1      -8.390  -0.359   1.524  1.00  0.00           H  
HETATM   70  H12 UNL     1      -6.828  -0.967  -1.044  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.273  -1.723   0.148  1.00  0.00           H  
HETATM   72  H14 UNL     1      -5.347   1.141   1.821  1.00  0.00           H  
HETATM   73  H15 UNL     1      -7.094   1.094   1.870  1.00  0.00           H  
HETATM   74  H16 UNL     1      -6.400   2.597   1.323  1.00  0.00           H  
HETATM   75  H17 UNL     1      -7.972   2.054  -0.273  1.00  0.00           H  
HETATM   76  H18 UNL     1      -4.379   0.191  -0.181  1.00  0.00           H  
HETATM   77  H19 UNL     1      -5.249  -0.804  -2.265  1.00  0.00           H  
HETATM   78  H20 UNL     1      -6.609   0.631  -3.626  1.00  0.00           H  
HETATM   79  H21 UNL     1      -4.754   1.329  -3.965  1.00  0.00           H  
HETATM   80  H22 UNL     1      -3.582   0.072  -3.622  1.00  0.00           H  
HETATM   81  H23 UNL     1      -2.440   2.731  -3.996  1.00  0.00           H  
HETATM   82  H24 UNL     1      -4.161   3.132  -3.885  1.00  0.00           H  
HETATM   83  H25 UNL     1      -2.913   3.949  -2.799  1.00  0.00           H  
HETATM   84  H26 UNL     1      -1.365   1.565  -2.922  1.00  0.00           H  
HETATM   85  H27 UNL     1      -2.940  -0.675  -1.853  1.00  0.00           H  
HETATM   86  H28 UNL     1      -1.567  -0.637  -2.948  1.00  0.00           H  
HETATM   87  H29 UNL     1      -1.171  -1.868  -0.811  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.665   1.405  -1.263  1.00  0.00           H  
HETATM   89  H31 UNL     1      -0.160   2.887   1.087  1.00  0.00           H  
HETATM   90  H32 UNL     1       1.432   2.653   0.389  1.00  0.00           H  
HETATM   91  H33 UNL     1       0.205   0.745   2.472  1.00  0.00           H  
HETATM   92  H34 UNL     1       1.639   1.752   2.577  1.00  0.00           H  
HETATM   93  H35 UNL     1       2.255   0.361   0.317  1.00  0.00           H  
HETATM   94  H36 UNL     1       3.988  -0.295   0.782  1.00  0.00           H  
HETATM   95  H37 UNL     1       6.492   0.890   2.979  1.00  0.00           H  
HETATM   96  H38 UNL     1       6.370   0.992   0.531  1.00  0.00           H  
HETATM   97  H39 UNL     1       6.178  -0.800   0.425  1.00  0.00           H  
HETATM   98  H40 UNL     1       7.755  -0.120  -0.870  1.00  0.00           H  
HETATM   99  H41 UNL     1      10.341  -2.405  -1.468  1.00  0.00           H  
HETATM  100  H42 UNL     1      12.471  -1.959  -0.333  1.00  0.00           H  
HETATM  101  H43 UNL     1      11.244  -2.839   0.595  1.00  0.00           H  
HETATM  102  H44 UNL     1      10.848  -0.933   1.775  1.00  0.00           H  
HETATM  103  H45 UNL     1      11.928  -0.260  -1.580  1.00  0.00           H  
HETATM  104  H46 UNL     1      10.947  -1.713  -3.098  1.00  0.00           H  
HETATM  105  H47 UNL     1      10.998   1.791  -1.490  1.00  0.00           H  
HETATM  106  H48 UNL     1       9.906   1.220  -3.386  1.00  0.00           H  
HETATM  107  H49 UNL     1      10.048   1.182   0.701  1.00  0.00           H  
HETATM  108  H50 UNL     1       8.126   2.170  -1.167  1.00  0.00           H  
HETATM  109  H51 UNL     1       7.473  -1.326   3.091  1.00  0.00           H  
HETATM  110  H52 UNL     1       6.551  -0.180   4.796  1.00  0.00           H  
HETATM  111  H53 UNL     1       6.386  -2.953   1.982  1.00  0.00           H  
HETATM  112  H54 UNL     1       4.859  -2.787   4.368  1.00  0.00           H  
HETATM  113  H55 UNL     1       4.531  -2.484   0.791  1.00  0.00           H  
HETATM  114  H56 UNL     1       3.015  -3.546   1.718  1.00  0.00           H  
HETATM  115  H57 UNL     1       0.816  -2.131  -1.068  1.00  0.00           H  
HETATM  116  H58 UNL     1       2.275  -2.019  -0.096  1.00  0.00           H  
HETATM  117  H59 UNL     1       0.814  -3.033   0.457  1.00  0.00           H  
HETATM  118  H60 UNL     1      -0.348  -2.473   1.840  1.00  0.00           H  
HETATM  119  H61 UNL     1      -1.164  -0.877   2.039  1.00  0.00           H  
HETATM  120  H62 UNL     1       0.399  -1.240   2.862  1.00  0.00           H  
HETATM  121  H63 UNL     1      -0.618   3.431  -2.424  1.00  0.00           H  
HETATM  122  H64 UNL     1      -1.438   4.200  -0.940  1.00  0.00           H  
HETATM  123  H65 UNL     1       0.215   3.621  -0.893  1.00  0.00           H  
HETATM  124  H66 UNL     1      -3.377   3.851  -0.426  1.00  0.00           H  
HETATM  125  H67 UNL     1      -4.089   2.921   0.870  1.00  0.00           H  
HETATM  126  H68 UNL     1      -5.806   2.855  -2.586  1.00  0.00           H  
HETATM  127  H69 UNL     1      -5.946   3.509  -0.844  1.00  0.00           H  
HETATM  128  H70 UNL     1      -4.736   4.102  -1.947  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4    5
CONECT    3   62   63   64
CONECT    4   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8    9   70
CONECT    8   71
CONECT    9   10   11   12
CONECT   10   72   73   74
CONECT   11   75
CONECT   12   13   57   76
CONECT   13   14   15   77
CONECT   14   78
CONECT   15   16   79   80
CONECT   16   17   18   57
CONECT   17   81   82   83
CONECT   18   19   52   84
CONECT   19   20   85   86
CONECT   20   21   21   87
CONECT   21   22   49
CONECT   22   23   52   88
CONECT   23   24   89   90
CONECT   24   25   91   92
CONECT   25   26   49   93
CONECT   26   27
CONECT   27   28   47   94
CONECT   28   29
CONECT   29   30   43   95
CONECT   30   31   96   97
CONECT   31   32
CONECT   32   33   41   98
CONECT   33   34
CONECT   34   35   37   99
CONECT   35   36  100  101
CONECT   36  102
CONECT   37   38   39  103
CONECT   38  104
CONECT   39   40   41  105
CONECT   40  106
CONECT   41   42  107
CONECT   42  108
CONECT   43   44   45  109
CONECT   44  110
CONECT   45   46   47  111
CONECT   46  112
CONECT   47   48  113
CONECT   48  114
CONECT   49   50   51
CONECT   50  115  116  117
CONECT   51  118  119  120
CONECT   52   53   54
CONECT   53  121  122  123
CONECT   54   55   55   56
CONECT   56   57  124  125
CONECT   57   58
CONECT   58  126  127  128
END

HMDB0035345
     RDKit          3D
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6...
128133  0  0  0  0  0  0  0  0999 V2000
  -10.2441   -1.8032    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0867   -2.1949    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4926   -3.6560    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9742   -1.4395    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851   -2.0822    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2130   -0.6203    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251   -0.4774   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753   -1.3004    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189    0.9490   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    1.4899    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892    1.6268   -0.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.8679   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    0.2791   -2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545    0.6597   -2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.8370   -3.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    1.8316   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    3.0331   -3.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    1.2930   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.1903   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -0.7936   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.1310   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.2850   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    2.0650    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.2093    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.0322    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -0.5563    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -0.7048    1.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    0.1973    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978    0.0540    2.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    0.0215    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -0.1279    1.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -0.1970   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -1.3903   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -1.4705   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118   -1.8453    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6635   -0.9440    1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048   -0.3732   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6868   -0.7461   -3.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₆

Average Molecular Weight

830.9956

Monoisotopic Molecular Weight

830.466386192

IUPAC Name

13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-17-one

Traditional Name

CAS Registry Number

178062-94-7

SMILES

CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C42H70O16/c1-37(2,53)14-13-25(45)42(8,54)34-21(44)15-39(5)24-11-9-19-20(41(24,7)26(46)16-40(34,39)6)10-12-27(38(19,3)4)58-36-33(52)31(50)29(48)23(57-36)18-55-35-32(51)30(49)28(47)22(17-43)56-35/h9,20-25,27-36,43-45,47-54H,10-18H2,1-8H3

InChI Key

RLSXWJUYUFUJLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
22-hydroxysteroid
20-hydroxysteroid
16-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035345)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035345)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035345)

Source

Endogenous

Endogenous (HMDB: HMDB0035345)

Plant

Plant (HMDB: HMDB0035345)

Animal

Animal (HMDB: HMDB0035345)

Exogenous

Food

Food (HMDB: HMDB0035345)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035345)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035345)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035345)

Lipid metabolism pathway (HMDB: HMDB0035345)

Cellular process

Cell signaling (HMDB: HMDB0035345)

Biochemical process

Lipid transport (HMDB: HMDB0035345)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035345)

Molecular messenger

Signaling molecule (HMDB: HMDB0035345)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035345)

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
Water Solubility	0.86 g/L	ALOGPS
logP	0.64	ALOGPS
logP	-1.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	205.93 m³·mol⁻¹	ChemAxon
Polarizability	89.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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]-	308.042	30932474
DeepCCS	[M+Na]+	282.942	30932474
AllCCS	[M+H]+	275.6	32859911
AllCCS	[M+H-H2O]+	275.7	32859911
AllCCS	[M+NH4]+	275.6	32859911
AllCCS	[M+Na]+	275.6	32859911
AllCCS	[M-H]-	265.1	32859911
AllCCS	[M+Na-2H]-	271.3	32859911
AllCCS	[M+HCOO]-	278.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]	CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C	3831.8	Standard polar	33892256
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]	CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C	5314.3	Standard non polar	33892256
(3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]	CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C	6130.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-03ds-0100912780-6b7aef50a21c8dda2784	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-000i-1101922110-4388561e19348ad2342f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-000i-3201910000-86804daaaa4db231c890	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-06vr-1610433190-362c5c66a6dd5452483a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-08fr-2903233010-d5e1c7dea491e9826eeb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4r-6606590000-790779aa7df35732b721	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 10V, Negative-QTOF	splash10-004i-0000000090-aeb5b65d187dfafd5d47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 20V, Negative-QTOF	splash10-0ar3-7300009340-38f162cb1673331c8dbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 40V, Negative-QTOF	splash10-0a4i-9000013200-2f5bb251a7c1c233a7bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 10V, Positive-QTOF	splash10-0gwk-0000504690-7806f9c4bf3b2ab39b92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 20V, Positive-QTOF	splash10-052b-9300103230-edf589a48765a9b8c1fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] 40V, Positive-QTOF	splash10-0a4j-9600002200-f2b5c0d51adbc98ad8e9	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014017

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

131751716

PDB ID

Not Available

ChEBI ID

169573

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] (HMDB0035345)

MOL for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

3D MOL for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

3D SDF for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

3D-SDF for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

PDB for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

3D PDB for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

SMILES for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

INCHI for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

Structure for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

3D Structure for HMDB0035345 ((3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra