Hmdb loader

Showing metabocard for Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] (HMDB0033887)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:39:38 UTC
Update Date2022-03-07 02:53:53 UTC
HMDB IDHMDB0033887
Secondary Accession Numbers
  • HMDB33887
Metabolite Identification
Common NameChondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]
DescriptionChondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862476
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033887 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])


  Mrv0541 02241209242D          

 63 69  0  0  0  0            999 V2000
    2.3401    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    4.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0033887 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

HMDB0033887
     RDKit          3D
Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]
141147  0  0  0  0  0  0  0  0999 V2000
   11.5143   -1.3514   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503   -0.5897   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1862   -0.6397   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    0.2156    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200    1.3400    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1805    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    3.5286    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    2.4541    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    3.1613   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    2.9828   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.5296    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    0.9186    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2245    0.8095    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -0.6581    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3018   -0.6768   -1.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.9279   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.6155   -3.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    0.6677   -4.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2524   -0.0223    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.4117    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.7104    2.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -1.9667   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074   -2.9479   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339   -2.6084    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0404   -1.4731   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481   -2.2758   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4376   -0.7209   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205   -0.8300    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9993   -0.1679   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5631   -0.1033    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091    1.6245   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    1.8354    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916    4.1627    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568    3.4039    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    3.9874    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    3.3042    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4522    3.2722   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.9968   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.4001    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    0.9615    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.2992    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.7936    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033887 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])


  Mrv0541 02241209242D          

 63 69  0  0  0  0            999 V2000
    2.3401    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    4.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033887

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)58-44-41(38(55)35(52)32(20-49)60-44)63-45-42(39(56)36(53)33(21-50)61-45)62-43-40(57)37(54)34(51)31(19-48)59-43/h8-9,11,22-26,28-45,48-57H,7,10,12-21H2,1-6H3/b9-8+

> <INCHI_KEY>
GKJMLOMZBLJNRX-CMDGGOBGSA-N

> <FORMULA>
C47H78O16

> <MOLECULAR_WEIGHT>
899.1126

> <EXACT_MASS>
898.528986448

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
97.74384313037106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[2-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.170048198333337

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.498606432181646

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.997975114684627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838020447328

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
228.12260000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033887 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

HMDB0033887
     RDKit          3D
Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]
141147  0  0  0  0  0  0  0  0999 V2000
   11.5143   -1.3514   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503   -0.5897   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1862   -0.6397   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277    0.2156    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9200    1.3400    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1805    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    3.5286    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    2.4541    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    3.1613   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    2.9828   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    1.5296    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    0.9186    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    1.4580    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.8095    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -0.6581    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -1.3608    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1781    0.6677   -4.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    1.3455   -3.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    2.6842   -3.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.4827   -3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    1.2351   -4.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    1.1965   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563    1.9445   -1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -0.2811   -1.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -0.7214   -0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -1.4303   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -2.7278   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.7062    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -4.0303    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -5.0844    1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -2.4449    2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -1.4269    2.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8252   -2.0029    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3297   -3.0493    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2949   -0.8889    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317   -0.5125   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8000    0.7548   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0379    0.6410    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8302    1.6181    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6903    0.8451    0.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2853    1.1526   -2.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -2.1469   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7819   -2.6128    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -0.3806    1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -0.9774    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524   -0.0223    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    1.4117    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.7104    2.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -1.9667   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074   -2.9479   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339   -2.6084    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0404   -1.4731   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481   -2.2758   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4376   -0.7209   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205   -0.8300    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412    0.5044   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993   -0.1679   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5631   -0.1033    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091    1.6245   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    1.8354    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916    4.1627    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0568    3.4039    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6374    3.3042    1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3875    2.4001    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0033887 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

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       4.368   4.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.834   3.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.737   4.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.834   6.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.308   7.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.220   8.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.367   4.856   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.367   3.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.965   4.086   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.300   3.316   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.300   1.776   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.965   1.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.367   1.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.701   1.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.036   1.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.036   3.316   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.701   4.086   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.701   5.626   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.036   6.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.368   5.626   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.530   7.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.815   7.887   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.903   6.799   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.392   7.197   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.790   8.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.701   9.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.082   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.480   6.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.968   6.506   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.634   1.006   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.966   1.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.301   1.006   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.301  -0.534   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.633  -1.304   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.633  -2.844   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.301  -3.613   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.301  -5.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.966  -5.923   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.634  -5.153   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.966   3.316   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.301   4.086   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.301   5.626   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.633   6.396   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.301  -9.773   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.301  -8.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.966  -7.463   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.634  -8.233   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.967   4.086   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.633   3.316   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.633   1.776   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.967   1.006   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.967  -0.534   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.302  -1.304   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.634  -0.534   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.968  -1.304   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -11.634  -3.613   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.302  -2.844   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.967  -3.613   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.967  -5.153   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -7.633  -5.923   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.633  -7.463   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.967  -8.233   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.967  -9.773   0.000  0.00  0.00           O+0
CONECT    1    2   16   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    1   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    1    4   19   21                                             
CONECT   21   20                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   24   27   29                                                  
CONECT   29   28                                                            
CONECT   30   11   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34   36   58                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   60                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38                                                            
CONECT   40   31   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   44   46   61                                                  
CONECT   46   38   45   47                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   41   48   50                                                  
CONECT   50   32   49   51                                                  
CONECT   51   50                                                            
CONECT   52   34   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   53   56   58                                                  
CONECT   58   35   57   59                                                  
CONECT   59   58                                                            
CONECT   60   37   61                                                       
CONECT   61   45   60   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END
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3D PDB for HMDB0033887 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

COMPND    HMDB0033887
HETATM    1  C1  UNL     1      11.514  -1.351  -1.111  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.650  -0.590  -0.173  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.186  -0.640  -0.408  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.528   0.216   0.660  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.920   1.340   0.328  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.279   2.180   1.333  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.029   3.529   1.289  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.838   2.454   1.197  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.461   3.161  -0.121  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.926   2.983  -0.036  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.892   1.530   0.218  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.657   0.919   0.680  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.445   1.458   0.513  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.224   0.810   0.993  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.352  -0.658   1.230  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.861  -1.361   0.671  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.789  -1.726  -0.749  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.302  -0.677  -1.505  1.00  0.00           O  
HETATM   19  C18 UNL     1      -2.325  -0.928  -2.338  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.191  -0.615  -3.636  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.178   0.668  -4.017  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.884   1.345  -3.550  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.872   2.684  -3.974  1.00  0.00           O  
HETATM   24  C21 UNL     1      -3.312   1.483  -3.457  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.513   1.235  -4.129  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.476   1.196  -2.002  1.00  0.00           C  
HETATM   27  O5  UNL     1      -4.456   1.944  -1.380  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.633  -0.281  -1.844  1.00  0.00           C  
HETATM   29  O6  UNL     1      -4.028  -0.721  -0.614  1.00  0.00           O  
HETATM   30  C24 UNL     1      -5.213  -1.430  -0.620  1.00  0.00           C  
HETATM   31  O7  UNL     1      -4.891  -2.728  -0.167  1.00  0.00           O  
HETATM   32  C25 UNL     1      -4.504  -2.706   1.166  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.908  -4.030   1.536  1.00  0.00           C  
HETATM   34  O8  UNL     1      -4.805  -5.084   1.366  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.696  -2.445   2.048  1.00  0.00           C  
HETATM   36  O9  UNL     1      -5.443  -1.427   2.975  1.00  0.00           O  
HETATM   37  C28 UNL     1      -6.825  -2.003   1.175  1.00  0.00           C  
HETATM   38  O10 UNL     1      -7.330  -3.049   0.400  1.00  0.00           O  
HETATM   39  C29 UNL     1      -6.295  -0.889   0.249  1.00  0.00           C  
HETATM   40  O11 UNL     1      -7.432  -0.512  -0.490  1.00  0.00           O  
HETATM   41  C30 UNL     1      -7.800   0.755  -0.098  1.00  0.00           C  
HETATM   42  O12 UNL     1      -9.038   0.641   0.550  1.00  0.00           O  
HETATM   43  C31 UNL     1      -9.580   1.871   0.847  1.00  0.00           C  
HETATM   44  C32 UNL     1     -10.830   1.618   1.679  1.00  0.00           C  
HETATM   45  O13 UNL     1     -11.690   0.845   0.897  1.00  0.00           O  
HETATM   46  C33 UNL     1      -9.968   2.671  -0.348  1.00  0.00           C  
HETATM   47  O14 UNL     1      -9.637   4.022  -0.095  1.00  0.00           O  
HETATM   48  C34 UNL     1      -9.261   2.180  -1.567  1.00  0.00           C  
HETATM   49  O15 UNL     1      -9.977   1.216  -2.274  1.00  0.00           O  
HETATM   50  C35 UNL     1      -7.863   1.738  -1.219  1.00  0.00           C  
HETATM   51  O16 UNL     1      -7.285   1.153  -2.348  1.00  0.00           O  
HETATM   52  C36 UNL     1       0.577  -2.147  -1.238  1.00  0.00           C  
HETATM   53  C37 UNL     1       1.683  -1.288  -0.691  1.00  0.00           C  
HETATM   54  C38 UNL     1       1.664  -1.257   0.787  1.00  0.00           C  
HETATM   55  C39 UNL     1       1.782  -2.613   1.429  1.00  0.00           C  
HETATM   56  C40 UNL     1       2.753  -0.381   1.385  1.00  0.00           C  
HETATM   57  C41 UNL     1       4.094  -0.977   1.273  1.00  0.00           C  
HETATM   58  C42 UNL     1       5.252  -0.022   1.357  1.00  0.00           C  
HETATM   59  C43 UNL     1       4.847   1.412   1.430  1.00  0.00           C  
HETATM   60  C44 UNL     1       4.059   1.710   2.717  1.00  0.00           C  
HETATM   61  C45 UNL     1       8.531  -1.967  -0.392  1.00  0.00           C  
HETATM   62  C46 UNL     1       9.007  -2.948  -1.423  1.00  0.00           C  
HETATM   63  C47 UNL     1       8.534  -2.608   0.986  1.00  0.00           C  
HETATM   64  H1  UNL     1      11.040  -1.473  -2.082  1.00  0.00           H  
HETATM   65  H2  UNL     1      11.948  -2.276  -0.668  1.00  0.00           H  
HETATM   66  H3  UNL     1      12.438  -0.721  -1.320  1.00  0.00           H  
HETATM   67  H4  UNL     1      10.920  -0.830   0.901  1.00  0.00           H  
HETATM   68  H5  UNL     1      10.941   0.504  -0.246  1.00  0.00           H  
HETATM   69  H6  UNL     1       8.999  -0.168  -1.415  1.00  0.00           H  
HETATM   70  H7  UNL     1       8.563  -0.103   1.676  1.00  0.00           H  
HETATM   71  H8  UNL     1       7.909   1.624  -0.708  1.00  0.00           H  
HETATM   72  H9  UNL     1       7.468   1.835   2.382  1.00  0.00           H  
HETATM   73  H10 UNL     1       7.492   4.163   2.028  1.00  0.00           H  
HETATM   74  H11 UNL     1       9.057   3.404   1.632  1.00  0.00           H  
HETATM   75  H12 UNL     1       7.943   3.987   0.288  1.00  0.00           H  
HETATM   76  H13 UNL     1       5.637   3.304   1.948  1.00  0.00           H  
HETATM   77  H14 UNL     1       5.776   2.591  -0.996  1.00  0.00           H  
HETATM   78  H15 UNL     1       5.736   4.215  -0.128  1.00  0.00           H  
HETATM   79  H16 UNL     1       3.517   3.533   0.819  1.00  0.00           H  
HETATM   80  H17 UNL     1       3.452   3.272  -1.013  1.00  0.00           H  
HETATM   81  H18 UNL     1       4.369   0.997  -0.636  1.00  0.00           H  
HETATM   82  H19 UNL     1       1.387   2.400   0.007  1.00  0.00           H  
HETATM   83  H20 UNL     1      -0.576   0.961   0.208  1.00  0.00           H  
HETATM   84  H21 UNL     1      -0.191   1.299   1.891  1.00  0.00           H  
HETATM   85  H22 UNL     1       0.369  -0.794   2.362  1.00  0.00           H  
HETATM   86  H23 UNL     1      -1.046  -2.242   1.322  1.00  0.00           H  
HETATM   87  H24 UNL     1      -1.745  -0.690   0.855  1.00  0.00           H  
HETATM   88  H25 UNL     1      -1.443  -2.592  -0.969  1.00  0.00           H  
HETATM   89  H26 UNL     1      -2.550  -2.039  -2.260  1.00  0.00           H  
HETATM   90  H27 UNL     1      -2.238   0.784  -5.148  1.00  0.00           H  
HETATM   91  H28 UNL     1      -0.056   0.812  -4.056  1.00  0.00           H  
HETATM   92  H29 UNL     1      -0.758   1.265  -2.471  1.00  0.00           H  
HETATM   93  H30 UNL     1      -0.924   2.701  -4.953  1.00  0.00           H  
HETATM   94  H31 UNL     1      -3.077   2.570  -3.555  1.00  0.00           H  
HETATM   95  H32 UNL     1      -5.013   2.090  -4.194  1.00  0.00           H  
HETATM   96  H33 UNL     1      -2.514   1.472  -1.480  1.00  0.00           H  
HETATM   97  H34 UNL     1      -4.081   2.739  -0.906  1.00  0.00           H  
HETATM   98  H35 UNL     1      -4.445  -0.610  -2.567  1.00  0.00           H  
HETATM   99  H36 UNL     1      -5.598  -1.499  -1.655  1.00  0.00           H  
HETATM  100  H37 UNL     1      -3.725  -1.933   1.350  1.00  0.00           H  
HETATM  101  H38 UNL     1      -3.608  -4.056   2.615  1.00  0.00           H  
HETATM  102  H39 UNL     1      -2.970  -4.248   0.969  1.00  0.00           H  
HETATM  103  H40 UNL     1      -5.277  -5.296   2.232  1.00  0.00           H  
HETATM  104  H41 UNL     1      -5.949  -3.359   2.621  1.00  0.00           H  
HETATM  105  H42 UNL     1      -6.221  -1.427   3.602  1.00  0.00           H  
HETATM  106  H43 UNL     1      -7.648  -1.555   1.749  1.00  0.00           H  
HETATM  107  H44 UNL     1      -7.582  -2.707  -0.504  1.00  0.00           H  
HETATM  108  H45 UNL     1      -5.995  -0.074   0.935  1.00  0.00           H  
HETATM  109  H46 UNL     1      -7.109   1.144   0.680  1.00  0.00           H  
HETATM  110  H47 UNL     1      -8.828   2.424   1.440  1.00  0.00           H  
HETATM  111  H48 UNL     1     -11.320   2.598   1.829  1.00  0.00           H  
HETATM  112  H49 UNL     1     -10.585   1.116   2.621  1.00  0.00           H  
HETATM  113  H50 UNL     1     -12.163   0.243   1.554  1.00  0.00           H  
HETATM  114  H51 UNL     1     -11.057   2.633  -0.567  1.00  0.00           H  
HETATM  115  H52 UNL     1     -10.456   4.576  -0.050  1.00  0.00           H  
HETATM  116  H53 UNL     1      -9.187   3.065  -2.267  1.00  0.00           H  
HETATM  117  H54 UNL     1      -9.697   1.275  -3.241  1.00  0.00           H  
HETATM  118  H55 UNL     1      -7.264   2.618  -0.978  1.00  0.00           H  
HETATM  119  H56 UNL     1      -7.284   0.161  -2.314  1.00  0.00           H  
HETATM  120  H57 UNL     1       0.812  -3.189  -0.944  1.00  0.00           H  
HETATM  121  H58 UNL     1       0.653  -2.120  -2.341  1.00  0.00           H  
HETATM  122  H59 UNL     1       2.658  -1.703  -1.050  1.00  0.00           H  
HETATM  123  H60 UNL     1       1.582  -0.299  -1.132  1.00  0.00           H  
HETATM  124  H61 UNL     1       2.369  -2.568   2.387  1.00  0.00           H  
HETATM  125  H62 UNL     1       2.327  -3.335   0.787  1.00  0.00           H  
HETATM  126  H63 UNL     1       0.783  -3.027   1.743  1.00  0.00           H  
HETATM  127  H64 UNL     1       2.485  -0.323   2.464  1.00  0.00           H  
HETATM  128  H65 UNL     1       4.130  -1.603   0.323  1.00  0.00           H  
HETATM  129  H66 UNL     1       4.302  -1.752   2.064  1.00  0.00           H  
HETATM  130  H67 UNL     1       5.760  -0.135   0.345  1.00  0.00           H  
HETATM  131  H68 UNL     1       5.952  -0.231   2.178  1.00  0.00           H  
HETATM  132  H69 UNL     1       3.015   1.994   2.500  1.00  0.00           H  
HETATM  133  H70 UNL     1       4.493   2.653   3.174  1.00  0.00           H  
HETATM  134  H71 UNL     1       4.210   0.949   3.481  1.00  0.00           H  
HETATM  135  H72 UNL     1       7.439  -1.788  -0.624  1.00  0.00           H  
HETATM  136  H73 UNL     1       8.917  -2.454  -2.414  1.00  0.00           H  
HETATM  137  H74 UNL     1       8.266  -3.807  -1.484  1.00  0.00           H  
HETATM  138  H75 UNL     1       9.962  -3.425  -1.217  1.00  0.00           H  
HETATM  139  H76 UNL     1       7.594  -2.421   1.543  1.00  0.00           H  
HETATM  140  H77 UNL     1       8.550  -3.728   0.838  1.00  0.00           H  
HETATM  141  H78 UNL     1       9.367  -2.277   1.612  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   61   69
CONECT    4    5    5   70
CONECT    5    6   71
CONECT    6    7    8   72
CONECT    7   73   74   75
CONECT    8    9   59   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   59   81
CONECT   12   13   13   56
CONECT   13   14   82
CONECT   14   15   83   84
CONECT   15   16   54   85
CONECT   16   17   86   87
CONECT   17   18   52   88
CONECT   18   19
CONECT   19   20   28   89
CONECT   20   21
CONECT   21   22   24   90
CONECT   22   23   91   92
CONECT   23   93
CONECT   24   25   26   94
CONECT   25   95
CONECT   26   27   28   96
CONECT   27   97
CONECT   28   29   98
CONECT   29   30
CONECT   30   31   39   99
CONECT   31   32
CONECT   32   33   35  100
CONECT   33   34  101  102
CONECT   34  103
CONECT   35   36   37  104
CONECT   36  105
CONECT   37   38   39  106
CONECT   38  107
CONECT   39   40  108
CONECT   40   41
CONECT   41   42   50  109
CONECT   42   43
CONECT   43   44   46  110
CONECT   44   45  111  112
CONECT   45  113
CONECT   46   47   48  114
CONECT   47  115
CONECT   48   49   50  116
CONECT   49  117
CONECT   50   51  118
CONECT   51  119
CONECT   52   53  120  121
CONECT   53   54  122  123
CONECT   54   55   56
CONECT   55  124  125  126
CONECT   56   57  127
CONECT   57   58  128  129
CONECT   58   59  130  131
CONECT   59   60
CONECT   60  132  133  134
CONECT   61   62   63  135
CONECT   62  136  137  138
CONECT   63  139  140  141
END
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SMILES for HMDB0033887 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C
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INCHI for HMDB0033887 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])

InChI=1S/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)58-44-41(38(55)35(52)32(20-49)60-44)63-45-42(39(56)36(53)33(21-50)61-45)62-43-40(57)37(54)34(51)31(19-48)59-43/h8-9,11,22-26,28-45,48-57H,7,10,12-21H2,1-6H3/b9-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Chondrillasterol 3-O-[b-D-glucopyranosyl-(1->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside]HMDB
Chemical FormulaC47H78O16
Average Molecular Weight899.1126
Monoisotopic Molecular Weight898.528986448
IUPAC Name2-[(2-{[2-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(2-{[2-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C
InChI Identifier
InChI=1S/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)58-44-41(38(55)35(52)32(20-49)60-44)63-45-42(39(56)36(53)33(21-50)61-45)62-43-40(57)37(54)34(51)31(19-48)59-43/h8-9,11,22-26,28-45,48-57H,7,10,12-21H2,1-6H3/b9-8+
InChI KeyGKJMLOMZBLJNRX-CMDGGOBGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point340 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.51ALOGPS
logP2.17ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area257.68 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity228.12 m³·mol⁻¹ChemAxon
Polarizability97.74 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-325.03930932474
DeepCCS[M+Na]+299.07330932474
AllCCS[M+H]+290.232859911
AllCCS[M+H-H2O]+290.432859911
AllCCS[M+NH4]+290.032859911
AllCCS[M+Na]+290.032859911
AllCCS[M-H]-256.832859911
AllCCS[M+Na-2H]-263.232859911
AllCCS[M+HCOO]-270.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C4261.7Standard polar33892256
Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C5777.5Standard non polar33892256
Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C6515.9Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 10V, Positive-QTOFsplash10-03fs-2306790670-426827d307e18e593f6e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 20V, Positive-QTOFsplash10-03dj-4304950310-ffa012c5dad1ee3aea0e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 40V, Positive-QTOFsplash10-03di-5709840130-61bc6c4a952a1fe7a6ce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 10V, Negative-QTOFsplash10-08i4-2525962580-99519518b98b51044b1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 20V, Negative-QTOFsplash10-03di-1904740230-71df76382b69bacef5992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 40V, Negative-QTOFsplash10-03fr-3912510000-7ac59541920466568cf02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 10V, Positive-QTOFsplash10-0f6t-0000000290-ee1b4d1bb51dd104fe602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 20V, Positive-QTOFsplash10-000t-6322000290-5c41eeae82bbdadd66002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 40V, Positive-QTOFsplash10-01rb-9610000540-454889c9677818b8ac432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 10V, Negative-QTOFsplash10-0002-0000000290-19fc2bbe75e3229bea2f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 20V, Negative-QTOFsplash10-0595-4100110490-d9f8dda7eedcf78cdfa02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] 40V, Negative-QTOFsplash10-054o-9200000520-6702f6b3cd84274d6b052021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012080
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751503
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.