MiMeDB: Showing metabocard for ergosteryl 3-beta-D-glucoside (MMDBc0033123)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:35:42 UTC

Update Date

2022-08-31 22:26:28 UTC

Metabolite ID

MMDBc0033123

Metabolite Identification

Common Name

ergosteryl 3-beta-D-glucoside

Description

ergosteryl 3-beta-D-glucoside 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. ergosteryl 3-beta-D-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241222362D          

 43 47  0  0  0  0            999 V2000
    2.5663    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5663    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.2568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2719    1.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9864    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    3.0723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4158    2.2568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2040    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    3.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4158    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    4.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4434    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    4.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0628    4.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0628    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683    4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297    5.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    1.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4619    1.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    2.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9670    1.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6815    0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2525   -0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6815    2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    3.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 29  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  6  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 31  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 24 28  1  6  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
  3 32  1  1  0  0  0
 33 32  1  1  0  0  0
 38 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 42  1  1  0  0  0
 40 36  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  1  1  0  0  0
 38 39  1  6  0  0  0
 40 41  1  6  0  0  0
 42 43  1  0  0  0  0
M  END

Structure #1
  Mrv0541 02241222362D          

 43 47  0  0  0  0            999 V2000
    2.5663    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5663    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.2568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2719    1.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9864    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    3.0723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4158    2.2568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2040    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    3.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4158    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    4.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4434    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    4.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0628    4.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0628    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683    4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297    5.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    1.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4619    1.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    2.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9670    1.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6815    0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2525   -0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6815    2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    3.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 29  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  6  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 31  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 24 28  1  6  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
  3 32  1  1  0  0  0
 33 32  1  1  0  0  0
 38 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 42  1  1  0  0  0
 40 36  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  1  1  0  0  0
 38 39  1  6  0  0  0
 40 41  1  6  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033123

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC=C4[C@]5([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]5(C)CC[C@]34[H])C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1

> <INCHI_KEY>
MKZPNGBJJJZJMI-GBLVNJONSA-N

> <FORMULA>
C34H54O6

> <MOLECULAR_WEIGHT>
558.789

> <EXACT_MASS>
558.39203946

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.10699112713189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.861571343333335

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090024863655

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561280661553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428539253

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
159.545

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergosteryl 3-β-D-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.790   4.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.439   3.477   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.439   1.921   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.790   1.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.108   1.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.441   1.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.793   1.921   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.793   3.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.441   4.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.108   3.477   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.441   5.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.793   6.522   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.109   5.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.109   4.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.581   3.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.453   4.966   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.581   6.197   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.109   7.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.108   4.983   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.581   7.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.161   8.749   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.932   8.591   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.249   7.839   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.583   8.643   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.917   7.890   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.917   6.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.234   8.694   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.549  10.182   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      10.109   2.673   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.441   2.673   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      12.915   6.966   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0       2.196   1.287   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.862   2.057   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.862   3.597   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.471   4.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.805   2.057   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.139   1.287   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.471   1.287   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.471  -0.252   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.805   3.597   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.139   4.367   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.471   5.907   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.805   6.677   0.000  0.00  0.00           O+0
CONECT    1   10    2                                                       
CONECT    2    1    3                                                       
CONECT    3    4    2   32                                                  
CONECT    4    5    3                                                       
CONECT    5   10    4    6                                                  
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8   14    9    7                                                  
CONECT    9   11   10    8   30                                             
CONECT   10    9    5   19    1                                             
CONECT   11    9   12                                                       
CONECT   12   13   11                                                       
CONECT   13   14   17   12   18                                             
CONECT   14   13    8   15   29                                             
CONECT   15   14   16                                                       
CONECT   16   17   15                                                       
CONECT   17   13   16   20   31                                             
CONECT   18   13                                                            
CONECT   19   10                                                            
CONECT   20   17   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   14                                                            
CONECT   30    9                                                            
CONECT   31   17                                                            
CONECT   32    3   33                                                       
CONECT   33   32   38   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   40   42                                                  
CONECT   36   40   38   37                                                  
CONECT   37   36                                                            
CONECT   38   33   36   39                                                  
CONECT   39   38                                                            
CONECT   40   35   36   41                                                  
CONECT   41   40                                                            
CONECT   42   35   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

Synonyms

Value	Source
Ergosteryl 3-b-D-glucoside	Generator
Ergosteryl 3-β-D-glucoside	Generator

Molecular Formula

C₃₄H₅₄O₆

Average Mass

558.789

Monoisotopic Mass

558.39203946

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

ergosteryl 3-β-D-glucoside

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC=C4[C@]5([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]5(C)CC[C@]34[H])C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1

InChI Key

MKZPNGBJJJZJMI-GBLVNJONSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Ergostane-skeleton
Steroidal glycoside
Diterpenoid
Delta-5-steroid
Delta-7-steroid
Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:52973 )
sterol 3-beta-D-glucoside (CHEBI:52973 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0065 g/L	ALOGPS
logP	5.45	ALOGPS
logP	4.86	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.54 m³·mol⁻¹	ChemAxon
Polarizability	67.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-054n-2009050000-617edb35974d1aeecd29	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-3119000000-4e682984edc756a5cab9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qa-6449000000-e61772c6448dbec9d34a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-1208090000-1fa416f442a61bdd4f7c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1209010000-37723240e12156728d89	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002e-4009000000-e23c5e1abf1ee4706923	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44176397

PDB ID

Not Available

ChEBI ID

52973

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for ergosteryl 3-beta-D-glucoside (MMDBc0033123)

MOL for #<Metabolite:0x00007fecf0d97d78>

3D MOL for #<Metabolite:0x00007fecf0d97d78>

3D SDF for #<Metabolite:0x00007fecf0d97d78>

3D-SDF for #<Metabolite:0x00007fecf0d97d78>

PDB for #<Metabolite:0x00007fecf0d97d78>

3D PDB for #<Metabolite:0x00007fecf0d97d78>

SMILES for #<Metabolite:0x00007fecf0d97d78>

INCHI for #<Metabolite:0x00007fecf0d97d78>

Structure for #<Metabolite:0x00007fecf0d97d78>

3D Structure for #<Metabolite:0x00007fecf0d97d78>