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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:36 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029310

Secondary Accession Numbers

HMDB29310

Metabolite Identification

Common Name

Collettiside I

Description

Collettiside I belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Collettiside I.

Structure

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

  Mrv0541 02241208062D          

 41 47  0  0  0  0            999 V2000
    2.9165    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3857   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3857   -0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2429   -0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -1.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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
 10 11  1  0  0  0  0
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 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0029310
     RDKit          3D
Collettiside I
 93 99  0  0  0  0  0  0  0  0999 V2000
   -9.7455    1.2068    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6560    0.3706    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274    0.2947    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354   -0.7749    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -0.2515    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3393   -0.0018   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2100    0.8946   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.9607    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    0.6383    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    1.6439   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    0.8686   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.9121   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    2.2348   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    2.1202    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.0601    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.0170    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.0111    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -0.1444    1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    0.1776    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    1.2927    0.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    1.1395    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    0.5416    2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    0.4597    3.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0603   -1.0201    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -1.7626   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -1.3063    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5483   -2.3562    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241208062D          

 41 47  0  0  0  0            999 V2000
    2.9165    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869    0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
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  4 32  1  0  0  0  0
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  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029310

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3

> <INCHI_KEY>
WXMARHKAXWRNDM-UHFFFAOYSA-N

> <FORMULA>
C33H52O8

> <MOLECULAR_WEIGHT>
576.7612

> <EXACT_MASS>
576.36621864

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5906119922951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.156469808333331

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
152.6792

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029310
     RDKit          3D
Collettiside I
 93 99  0  0  0  0  0  0  0  0999 V2000
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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       5.444   3.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.919   2.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.016   0.806   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.919  -0.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.016  -1.686   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.550  -1.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.711   1.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.550   0.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.215   1.099   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.883   0.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.883  -1.211   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.215  -1.981   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.215  -3.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.883  -4.291   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.452  -3.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.786  -4.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.119  -3.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.119  -1.981   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.786  -1.211   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.452  -1.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.452  -0.441   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.453  -4.291   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.785  -3.521   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.120  -4.291   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.455  -3.521   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.787  -4.291   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.453  -1.211   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.785  -1.981   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.120  -1.211   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.455  -1.981   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.787  -1.211   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.385   0.036   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.385   1.576   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.791   0.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.036   1.861   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.877   3.386   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.122   4.291   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.470   4.012   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.223   3.106   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -7.120   0.329   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.122  -3.521   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    8   12                                                  
CONECT    7    8                                                            
CONECT    8    3    6    7    9                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   11   15   19   21                                             
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   41                                                       
CONECT   27   28                                                            
CONECT   28   23   27   29                                                  
CONECT   29   28   30   40                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32    4   33                                                       
CONECT   33    2   32   34   39                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   33   38                                                       
CONECT   40   29                                                            
CONECT   41   26                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

COMPND    HMDB0029310
HETATM    1  C1  UNL     1      -9.746   1.207   1.863  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.656   0.371   1.242  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.427   0.295   2.130  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.535  -0.775   1.480  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.226  -0.252   0.107  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.339  -0.002  -0.652  1.00  0.00           O  
HETATM    7  C6  UNL     1      -8.210   0.895  -0.093  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.515   0.961   0.292  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.191   0.638   0.289  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.226   1.644  -0.193  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.251   0.869  -1.099  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.923   0.912  -0.432  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.226   2.235  -0.635  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.011   2.120   0.222  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.785   1.060   0.074  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.981   1.017   0.952  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.926  -0.011   0.351  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.087  -0.144   1.057  1.00  0.00           O  
HETATM   19  C16 UNL     1       6.177   0.178   0.260  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.821   1.293   0.713  1.00  0.00           O  
HETATM   21  C17 UNL     1       8.066   1.139   1.243  1.00  0.00           C  
HETATM   22  C18 UNL     1       8.105   0.542   2.631  1.00  0.00           C  
HETATM   23  O5  UNL     1       9.453   0.460   3.004  1.00  0.00           O  
HETATM   24  C19 UNL     1       9.043   0.492   0.298  1.00  0.00           C  
HETATM   25  O6  UNL     1       9.352   1.452  -0.693  1.00  0.00           O  
HETATM   26  C20 UNL     1       8.452  -0.680  -0.410  1.00  0.00           C  
HETATM   27  O7  UNL     1       9.262  -1.798  -0.103  1.00  0.00           O  
HETATM   28  C21 UNL     1       7.060  -1.020   0.001  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.498  -1.763  -1.066  1.00  0.00           O  
HETATM   30  C22 UNL     1       3.104  -1.306   0.376  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.165  -1.249  -0.778  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.411   0.049  -0.933  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.874   0.644  -2.281  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.054  -0.159  -1.022  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.570  -1.450  -0.434  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.062  -1.342  -0.117  1.00  0.00           C  
HETATM   37  C29 UNL     1      -2.807  -0.574  -1.136  1.00  0.00           C  
HETATM   38  C30 UNL     1      -2.607  -1.152  -2.544  1.00  0.00           C  
HETATM   39  C31 UNL     1      -4.192  -0.285  -0.949  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.274  -1.169  -0.668  1.00  0.00           C  
HETATM   41  C33 UNL     1      -5.026  -2.447   0.062  1.00  0.00           C  
HETATM   42  H1  UNL     1     -10.539   1.329   1.099  1.00  0.00           H  
HETATM   43  H2  UNL     1      -9.414   2.212   2.162  1.00  0.00           H  
HETATM   44  H3  UNL     1     -10.182   0.614   2.690  1.00  0.00           H  
HETATM   45  H4  UNL     1      -9.045  -0.652   1.113  1.00  0.00           H  
HETATM   46  H5  UNL     1      -7.720  -0.105   3.118  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.897   1.257   2.205  1.00  0.00           H  
HETATM   48  H7  UNL     1      -7.160  -1.689   1.467  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.625  -0.849   2.072  1.00  0.00           H  
HETATM   50  H9  UNL     1      -7.734   1.893   0.088  1.00  0.00           H  
HETATM   51  H10 UNL     1      -9.064   1.020  -0.794  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.915   0.091   1.199  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.775   2.348  -0.884  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.700   2.186   0.603  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.193   1.299  -2.101  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.999   0.796   0.689  1.00  0.00           H  
HETATM   57  H16 UNL     1      -0.902   3.028  -0.255  1.00  0.00           H  
HETATM   58  H17 UNL     1       0.001   2.472  -1.674  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.223   2.906   0.927  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.524   1.962   0.998  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.729   0.630   1.969  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.132   0.315  -0.665  1.00  0.00           H  
HETATM   63  H22 UNL     1       5.768   0.456  -0.754  1.00  0.00           H  
HETATM   64  H23 UNL     1       8.466   2.193   1.386  1.00  0.00           H  
HETATM   65  H24 UNL     1       7.549  -0.383   2.754  1.00  0.00           H  
HETATM   66  H25 UNL     1       7.655   1.279   3.359  1.00  0.00           H  
HETATM   67  H26 UNL     1       9.838   1.367   2.804  1.00  0.00           H  
HETATM   68  H27 UNL     1       9.999   0.276   0.804  1.00  0.00           H  
HETATM   69  H28 UNL     1       8.851   1.273  -1.532  1.00  0.00           H  
HETATM   70  H29 UNL     1       8.496  -0.586  -1.527  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.515  -1.675   0.865  1.00  0.00           H  
HETATM   72  H31 UNL     1       7.096  -1.738   0.843  1.00  0.00           H  
HETATM   73  H32 UNL     1       6.654  -2.734  -0.947  1.00  0.00           H  
HETATM   74  H33 UNL     1       3.759  -2.185   0.244  1.00  0.00           H  
HETATM   75  H34 UNL     1       2.612  -1.342   1.363  1.00  0.00           H  
HETATM   76  H35 UNL     1       2.772  -1.488  -1.691  1.00  0.00           H  
HETATM   77  H36 UNL     1       1.493  -2.141  -0.679  1.00  0.00           H  
HETATM   78  H37 UNL     1       2.200   1.677  -2.200  1.00  0.00           H  
HETATM   79  H38 UNL     1       2.698   0.053  -2.728  1.00  0.00           H  
HETATM   80  H39 UNL     1       1.041   0.591  -3.036  1.00  0.00           H  
HETATM   81  H40 UNL     1      -0.337  -0.207  -2.106  1.00  0.00           H  
HETATM   82  H41 UNL     1      -0.464  -2.276  -1.157  1.00  0.00           H  
HETATM   83  H42 UNL     1      -0.088  -1.721   0.528  1.00  0.00           H  
HETATM   84  H43 UNL     1      -2.154  -0.870   0.858  1.00  0.00           H  
HETATM   85  H44 UNL     1      -2.387  -2.396   0.004  1.00  0.00           H  
HETATM   86  H45 UNL     1      -2.417  -0.341  -3.285  1.00  0.00           H  
HETATM   87  H46 UNL     1      -3.590  -1.601  -2.881  1.00  0.00           H  
HETATM   88  H47 UNL     1      -1.891  -1.971  -2.574  1.00  0.00           H  
HETATM   89  H48 UNL     1      -4.516   0.425  -1.775  1.00  0.00           H  
HETATM   90  H49 UNL     1      -5.782  -1.472  -1.636  1.00  0.00           H  
HETATM   91  H50 UNL     1      -4.558  -3.165  -0.643  1.00  0.00           H  
HETATM   92  H51 UNL     1      -6.044  -2.899   0.266  1.00  0.00           H  
HETATM   93  H52 UNL     1      -4.548  -2.356   1.032  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    7   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    8   40
CONECT    6    7
CONECT    7   50   51
CONECT    8    9
CONECT    9   10   39   52
CONECT   10   11   53   54
CONECT   11   12   37   55
CONECT   12   13   34   56
CONECT   13   14   57   58
CONECT   14   15   15   59
CONECT   15   16   32
CONECT   16   17   60   61
CONECT   17   18   30   62
CONECT   18   19
CONECT   19   20   28   63
CONECT   20   21
CONECT   21   22   24   64
CONECT   22   23   65   66
CONECT   23   67
CONECT   24   25   26   68
CONECT   25   69
CONECT   26   27   28   70
CONECT   27   71
CONECT   28   29   72
CONECT   29   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33   34
CONECT   33   78   79   80
CONECT   34   35   81
CONECT   35   36   82   83
CONECT   36   37   84   85
CONECT   37   38   39
CONECT   38   86   87   88
CONECT   39   40   89
CONECT   40   41   90
CONECT   41   91   92   93
END

HMDB0029310
     RDKit          3D
Collettiside I
 93 99  0  0  0  0  0  0  0  0999 V2000
   -9.7455    1.2068    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6560    0.3706    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4274    0.2947    2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354   -0.7749    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262   -0.2515    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3393   -0.0018   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2100    0.8946   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153    0.9607    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    0.6383    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    1.6439   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    0.8686   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.9121   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    2.2348   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    2.1202    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.0601    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.0170    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.0111    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -0.1444    1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    0.1776    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    1.2927    0.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    1.1395    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    0.5416    2.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    0.4597    3.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429    0.4919    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521    1.4525   -0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523   -0.6797   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -1.7978   -0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -1.0201    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -1.7626   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -1.3063    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -1.2493   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.0493   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.6435   -2.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -0.1591   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -1.4505   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -1.3421   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.5743   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -1.1520   -2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1916   -0.2852   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741   -1.1691   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -2.4467    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5386    1.3286    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4139    2.2118    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1822    0.6142    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0452   -0.6517    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -0.1047    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8969    1.2574    2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1605   -1.6895    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254   -0.8493    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337    1.8929    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0640    1.0204   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    0.0915    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    2.3481   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    2.1857    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    1.2992   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    0.7958    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    3.0283   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.4717   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.9056    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    1.9622    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291    0.6300    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    0.3155   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7679    0.4557   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4656    2.1926    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -0.3829    2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    1.2787    3.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8380    1.3674    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    0.2764    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.2733   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959   -0.5864   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5149   -1.6749    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -1.7378    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -2.7338   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -2.1847    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -1.3425    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -1.4881   -1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -2.1409   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    1.6773   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980    0.0526   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    0.5914   -3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.2071   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -2.2760   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.7211    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -0.8696    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.3955    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168   -0.3414   -3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896   -1.6008   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -1.9707   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    0.4247   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815   -1.4719   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -3.1651   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441   -2.8987    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -2.3562    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
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 17 30  1  0
 30 31  1  0
 31 32  1  0
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 32 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  1  0
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  7  2  1  0
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 40  5  1  0
 37 11  1  0
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 28 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
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  9 52  1  0
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 34 81  1  0
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 36 84  1  0
 36 85  1  0
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 38 88  1  0
 39 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alliumoside a?	HMDB
Diosgenin 3-O-beta-D-glucopyranoside	HMDB
Diosgenin glucoside	HMDB
Disogluside	HMDB
Disogluside, inn	HMDB
Disoglusido	HMDB
Disoglusidum	HMDB
Funkioside a	HMDB
Melongoside b	HMDB
Polygonatoside a	HMDB
Polyphyllin a	HMDB
Trillin	HMDB
WA 185	HMDB

Chemical Formula

C₃₃H₅₂O₈

Average Molecular Weight

576.7612

Monoisotopic Molecular Weight

576.36621864

IUPAC Name

2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxane-3,4,5-triol

CAS Registry Number

14144-06-0

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3

InChI Key

WXMARHKAXWRNDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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: HMDB0029310)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0029310)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029310)

Source

Exogenous

Exogenous (HMDB: HMDB0029310)

Food

Food (HMDB: HMDB0029310)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Endogenous (HMDB: HMDB0029310)

Plant

Plant (HMDB: HMDB0029310)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029310)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029310)

Lipid metabolism pathway (HMDB: HMDB0029310)

Cellular process

Cell signaling (HMDB: HMDB0029310)

Biochemical process

Lipid transport (HMDB: HMDB0029310)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029310)

Molecular messenger

Signaling molecule (HMDB: HMDB0029310)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	275 - 280 °C	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	0.0059 g/L	ALOGPS
logP	2.46	ALOGPS
logP	3.16	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.68 m³·mol⁻¹	ChemAxon
Polarizability	66.59 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	232.291	31661259
DarkChem	[M-H]-	222.311	31661259
DeepCCS	[M-2H]-	269.637	30932474
DeepCCS	[M+Na]+	245.551	30932474
AllCCS	[M+H]+	238.3	32859911
AllCCS	[M+H-H2O]+	237.3	32859911
AllCCS	[M+NH4]+	239.2	32859911
AllCCS	[M+Na]+	239.5	32859911
AllCCS	[M-H]-	219.4	32859911
AllCCS	[M+Na-2H]-	222.9	32859911
AllCCS	[M+HCOO]-	226.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Collettiside I	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	3212.1	Standard polar	33892256
Collettiside I	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4047.4	Standard non polar	33892256
Collettiside I	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4584.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Collettiside I,1TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4558.2	Semi standard non polar	33892256
Collettiside I,1TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4349.2	Standard non polar	33892256
Collettiside I,1TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4546.7	Semi standard non polar	33892256
Collettiside I,1TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4312.4	Standard non polar	33892256
Collettiside I,1TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4530.4	Semi standard non polar	33892256
Collettiside I,1TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4334.1	Standard non polar	33892256
Collettiside I,1TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4526.9	Semi standard non polar	33892256
Collettiside I,1TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4320.8	Standard non polar	33892256
Collettiside I,2TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4508.6	Semi standard non polar	33892256
Collettiside I,2TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4399.6	Standard non polar	33892256
Collettiside I,2TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4491.0	Semi standard non polar	33892256
Collettiside I,2TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4438.4	Standard non polar	33892256
Collettiside I,2TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4501.8	Semi standard non polar	33892256
Collettiside I,2TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4404.5	Standard non polar	33892256
Collettiside I,2TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4458.1	Semi standard non polar	33892256
Collettiside I,2TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4392.1	Standard non polar	33892256
Collettiside I,2TMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4469.6	Semi standard non polar	33892256
Collettiside I,2TMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4408.7	Standard non polar	33892256
Collettiside I,2TMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4464.1	Semi standard non polar	33892256
Collettiside I,2TMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4386.4	Standard non polar	33892256
Collettiside I,3TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4426.8	Semi standard non polar	33892256
Collettiside I,3TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4455.3	Standard non polar	33892256
Collettiside I,3TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4422.3	Semi standard non polar	33892256
Collettiside I,3TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4488.8	Standard non polar	33892256
Collettiside I,3TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4416.3	Semi standard non polar	33892256
Collettiside I,3TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4457.1	Standard non polar	33892256
Collettiside I,3TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4412.9	Semi standard non polar	33892256
Collettiside I,3TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4407.6	Standard non polar	33892256
Collettiside I,4TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4363.2	Semi standard non polar	33892256
Collettiside I,4TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4463.8	Standard non polar	33892256
Collettiside I,1TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4781.0	Semi standard non polar	33892256
Collettiside I,1TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4645.9	Standard non polar	33892256
Collettiside I,1TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4766.9	Semi standard non polar	33892256
Collettiside I,1TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4588.4	Standard non polar	33892256
Collettiside I,1TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4746.8	Semi standard non polar	33892256
Collettiside I,1TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4602.9	Standard non polar	33892256
Collettiside I,1TBDMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4746.4	Semi standard non polar	33892256
Collettiside I,1TBDMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4593.1	Standard non polar	33892256
Collettiside I,2TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4923.1	Semi standard non polar	33892256
Collettiside I,2TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C	4909.6	Standard non polar	33892256
Collettiside I,2TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4910.7	Semi standard non polar	33892256
Collettiside I,2TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4928.1	Standard non polar	33892256
Collettiside I,2TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4918.4	Semi standard non polar	33892256
Collettiside I,2TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4913.6	Standard non polar	33892256
Collettiside I,2TBDMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4876.3	Semi standard non polar	33892256
Collettiside I,2TBDMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CCC3(C)C1C2C	4861.6	Standard non polar	33892256
Collettiside I,2TBDMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4890.5	Semi standard non polar	33892256
Collettiside I,2TBDMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4886.9	Standard non polar	33892256
Collettiside I,2TBDMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4891.7	Semi standard non polar	33892256
Collettiside I,2TBDMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C1C2C	4858.8	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 - Collettiside I 10V, Positive-QTOF	splash10-014i-6005970000-07e678205e0b646963e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 20V, Positive-QTOF	splash10-0gi1-5297710000-50104a3baf8332527d38	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 40V, Positive-QTOF	splash10-014i-9114000000-90b14b6d18ae6bab6b96	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 10V, Positive-QTOF	splash10-014i-6005970000-07e678205e0b646963e4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 20V, Positive-QTOF	splash10-0gi1-5297710000-50104a3baf8332527d38	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 40V, Positive-QTOF	splash10-014i-9114000000-90b14b6d18ae6bab6b96	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 10V, Negative-QTOF	splash10-02di-6212690000-1533bc8f9477ebbfe22f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 20V, Negative-QTOF	splash10-03di-3325930000-2764a8392c5a263f9e4f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 40V, Negative-QTOF	splash10-02td-9118200000-ebc4522c7e66b5fd3f75	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 10V, Negative-QTOF	splash10-02di-6212690000-1533bc8f9477ebbfe22f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 20V, Negative-QTOF	splash10-03di-3325930000-2764a8392c5a263f9e4f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 40V, Negative-QTOF	splash10-02td-9118200000-ebc4522c7e66b5fd3f75	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 10V, Negative-QTOF	splash10-004i-0000090000-f9778b9c54d331f0f7bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 20V, Negative-QTOF	splash10-01t9-6100690000-6fc19c11804fb16c3eda	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 40V, Negative-QTOF	splash10-0a4i-9001220000-66d25c1b4473c8f1a45c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 10V, Positive-QTOF	splash10-004i-0000290000-4072200127a67c4e9abf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 20V, Positive-QTOF	splash10-05ot-1338970000-666e68035dd65d7054a8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Collettiside I 40V, Positive-QTOF	splash10-056r-2222910000-74fc4c0c303b22751a15	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000367

KNApSAcK ID

Not Available

Chemspider ID

14901051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314556

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808241

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 Collettiside I (HMDB0029310)

MOL for HMDB0029310 (Collettiside I)

3D MOL for HMDB0029310 (Collettiside I)

3D SDF for HMDB0029310 (Collettiside I)

3D-SDF for HMDB0029310 (Collettiside I)

PDB for HMDB0029310 (Collettiside I)

3D PDB for HMDB0029310 (Collettiside I)

SMILES for HMDB0029310 (Collettiside I)

INCHI for HMDB0029310 (Collettiside I)

Structure for HMDB0029310 (Collettiside I)

3D Structure for HMDB0029310 (Collettiside I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra