Showing metabocard for Cholesteryl-a-D-glucopyranoside (MMDBc0003527)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:32:15 UTC
Update Date2022-08-31 06:21:01 UTC
Metabolite IDMMDBc0003527
Metabolite Identification
Common NameCholesteryl-a-D-glucopyranoside
Descriptioncholesteryl-a-D-glucopyranoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on cholesteryl-a-D-glucopyranoside.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb390b9de0>


  Mrv1652305142123322D          

 50 54  0  0  1  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4829    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    2.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    2.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 20  3  1  1  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 17  1  0  0  0  0
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 23 10  1  0  0  0  0
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 26 23  1  0  0  0  0
 27 18  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  4  1  6  0  0  0
 32 15  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
 33  5  1  6  0  0  0
 33 16  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 18  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 22 38  1  6  0  0  0
 38 31  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  1  0  0  0  0
 20 40  1  6  0  0  0
 22 41  1  1  0  0  0
 23 42  1  6  0  0  0
 24 43  1  1  0  0  0
 25 44  1  1  0  0  0
 26 45  1  1  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb390b9de0>

Download
3D SDF for #<Metabolite:0x00007fdb390b9de0>

  Mrv1652305142123322D          

 50 54  0  0  1  0            999 V2000
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4829    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    2.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2345    2.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  7  1  0  0  0  0
 20  3  1  1  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  6  0  0  0
 25 12  1  0  0  0  0
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 26 23  1  0  0  0  0
 27 18  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  4  1  6  0  0  0
 32 15  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
 33  5  1  6  0  0  0
 33 16  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 18  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 22 38  1  6  0  0  0
 38 31  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  1  0  0  0  0
 20 40  1  6  0  0  0
 22 41  1  1  0  0  0
 23 42  1  6  0  0  0
 24 43  1  1  0  0  0
 25 44  1  1  0  0  0
 26 45  1  1  0  0  0
 46 27  1  0  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003527

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27?,28?,29?,30?,31?,32+,33-/m1/s1

> <INCHI_KEY>
FSMCJUNYLQOAIM-XKTNCEJCSA-N

> <FORMULA>
C33H56O6

> <MOLECULAR_WEIGHT>
548.805

> <EXACT_MASS>
548.407689523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8495784308725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
5.342053384999997

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
153.02979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb390b9de0>
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PDB for #<Metabolite:0x00007fdb390b9de0>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.383   6.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.963   5.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.568   3.218   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0       1.033   4.236   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      12.565  -0.949   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.509  -1.043   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.978   1.583   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.017  -0.136   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      18.052   3.489   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      16.013   5.208   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      15.544   2.583   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      13.504   4.302   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      13.035   1.676   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6    7    8                                                       
CONECT    7    6   19                                                       
CONECT    8    6   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   23                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13   15   22                                                       
CONECT   14   16   26                                                       
CONECT   15   13   32                                                       
CONECT   16   14   33                                                       
CONECT   17   21   22                                                       
CONECT   18   27   34                                                       
CONECT   19    1    2    7                                                  
CONECT   20    3    8   24   40                                             
CONECT   21    9   17   32                                                  
CONECT   22   13   17   38   41                                             
CONECT   23   10   25   26   42                                             
CONECT   24   11   20   33   43                                             
CONECT   25   12   23   33   44                                             
CONECT   26   14   23   32   45                                             
CONECT   27   18   28   39   46                                             
CONECT   28   27   29   35   47                                             
CONECT   29   28   30   36   48                                             
CONECT   30   29   31   37   49                                             
CONECT   31   30   38   39   50                                             
CONECT   32    4   15   21   26                                             
CONECT   33    5   16   24   25                                             
CONECT   34   18                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   22   31                                                       
CONECT   39   27   31                                                       
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

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3D PDB for #<Metabolite:0x00007fdb390b9de0>
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SMILES for #<Metabolite:0x00007fdb390b9de0>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O
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INCHI for #<Metabolite:0x00007fdb390b9de0>
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27?,28?,29?,30?,31?,32+,33-/m1/s1
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SynonymsNot Available
Molecular FormulaC33H56O6
Average Mass548.805
Monoisotopic Mass548.407689523
IUPAC Name2-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O
InChI Identifier
InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27?,28?,29?,30?,31?,32+,33-/m1/s1
InChI KeyFSMCJUNYLQOAIM-XKTNCEJCSA-N