Hmdb loader

Showing metabocard for Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside (HMDB0038346)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:38:30 UTC
Update Date2022-03-07 02:55:44 UTC
HMDB IDHMDB0038346
Secondary Accession Numbers
  • HMDB38346
Metabolite Identification
Common NameAlliosterol 1-(4''-galactosylrhamnoside) 16-galactoside
DescriptionAlliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 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. Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863182
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038346 (Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside)


  Mrv0541 02241209262D          

 63 69  0  0  0  0            999 V2000
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   -1.4527   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.2083    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 HMDB0038346 (Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside)

HMDB0038346
     RDKit          3D
Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside
139145  0  0  0  0  0  0  0  0999 V2000
   -6.9744    5.1647   -1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226    3.8757   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213    3.4039   -3.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2527    2.8300   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802    2.5112   -1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460    1.4716   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5760    2.0124    1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    1.2135   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    2.5246    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    0.0829    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9426    5.1392   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5114    5.9285   -2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9175   -1.6809   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -2.5634   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038346 (Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside)


  Mrv0541 02241209262D          

 63 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0038346

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O18/c1-18(2)7-10-26(49)19(3)31-27(59-42-37(55)34(52)32(50)28(16-46)60-42)15-25-23-9-8-21-13-22(48)14-30(45(21,6)24(23)11-12-44(25,31)5)62-41-39(57)36(54)40(20(4)58-41)63-43-38(56)35(53)33(51)29(17-47)61-43/h8,18-20,22-43,46-57H,7,9-17H2,1-6H3

> <INCHI_KEY>
RPMXUCNWRIVIFQ-UHFFFAOYSA-N

> <FORMULA>
C45H76O18

> <MOLECULAR_WEIGHT>
905.0741

> <EXACT_MASS>
904.503165628

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
97.50442065016048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.0738426066666666

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200625580203232

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755644119171318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377534589107

> <JCHEM_POLAR_SURFACE_AREA>
298.14

> <JCHEM_REFRACTIVITY>
220.96960000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038346 (Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside)

HMDB0038346
     RDKit          3D
Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside
139145  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0038346 (Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside)

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      -2.712  -1.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.712  -2.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.382  -0.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.382  -3.461   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.049  -3.461   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.050  -2.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.050  -1.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.282  -3.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.282  -0.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.050   0.394   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.382   1.151   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.614  -2.689   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.614  -1.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.941  -0.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.282   1.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.941   1.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.396  -0.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.614   1.908   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.396   1.608   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.941   2.694   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.277   0.394   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.819   0.394   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.396   3.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.059   3.921   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.726   3.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.058   3.151   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.726   5.463   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.390   3.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.730   3.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.062   3.921   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.730   1.608   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.712   1.908   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.712   3.461   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.049   4.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.394   3.461   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.394   1.908   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.049   1.151   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.729   1.151   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.729   4.226   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.049   5.766   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.382   4.226   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.819  -1.149   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.487  -1.919   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.487  -3.461   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.819  -4.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.152  -3.461   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.152  -1.919   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.153  -4.231   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.153  -5.766   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.819  -5.766   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.486  -4.231   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.486  -1.149   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.058   3.451   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.403   4.206   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.730   3.451   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.730   1.908   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.403   1.151   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.058   1.908   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.408  -0.389   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.076  -1.164   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -12.062   1.136   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -12.062   4.226   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -9.408   5.746   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    7   11                                                  
CONECT    4    2    6                                                       
CONECT    5    2                                                            
CONECT    6    4    7    8                                                  
CONECT    7    3    6    9   10                                             
CONECT    8    6   12                                                       
CONECT    9    7   13   15                                                  
CONECT   10    7                                                            
CONECT   11    3   32                                                       
CONECT   12    8   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13   16   17                                                  
CONECT   15    9   18                                                       
CONECT   16   14   18   19   20                                             
CONECT   17   14   21                                                       
CONECT   18   15   16                                                       
CONECT   19   16   21   23                                                  
CONECT   20   16                                                            
CONECT   21   17   19   22                                                  
CONECT   22   21   42                                                       
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   11   33   37                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   32   36                                                       
CONECT   38   36                                                            
CONECT   39   35   53                                                       
CONECT   40   34                                                            
CONECT   41   33                                                            
CONECT   42   22   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   42   46   52                                                  
CONECT   48   44   49                                                       
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   39   54   58                                                  
CONECT   54   53   55   63                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   59                                                  
CONECT   58   53   57                                                       
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   56                                                            
CONECT   62   55                                                            
CONECT   63   54                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END
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3D PDB for HMDB0038346 (Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside)

COMPND    HMDB0038346
HETATM    1  C1  UNL     1      -6.974   5.165  -1.909  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.723   3.876  -2.046  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.621   3.404  -3.466  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.253   2.830  -1.056  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.780   2.511  -1.249  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.346   1.472  -0.262  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.576   2.012   1.010  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.856   1.213  -0.345  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.192   2.525   0.017  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.426   0.083   0.552  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.074  -1.229   0.280  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.359  -1.420   0.729  1.00  0.00           O  
HETATM   13  C11 UNL     1      -6.023  -2.272  -0.170  1.00  0.00           C  
HETATM   14  O3  UNL     1      -7.175  -1.727  -0.711  1.00  0.00           O  
HETATM   15  C12 UNL     1      -7.643  -2.648  -1.650  1.00  0.00           C  
HETATM   16  C13 UNL     1      -8.562  -1.992  -2.659  1.00  0.00           C  
HETATM   17  O4  UNL     1      -9.018  -2.923  -3.585  1.00  0.00           O  
HETATM   18  C14 UNL     1      -8.393  -3.706  -0.853  1.00  0.00           C  
HETATM   19  O5  UNL     1      -8.233  -4.944  -1.440  1.00  0.00           O  
HETATM   20  C15 UNL     1      -7.897  -3.700   0.596  1.00  0.00           C  
HETATM   21  O6  UNL     1      -8.418  -2.580   1.204  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.370  -3.587   0.516  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.939  -4.698  -0.206  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.238  -2.124   1.272  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.864  -1.701   0.887  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.868  -1.909   1.996  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.343  -1.418   3.332  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.331  -0.647   4.065  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.963  -0.642   3.834  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.832   0.196   4.669  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.269  -0.156   4.659  1.00  0.00           C  
HETATM   32  O8  UNL     1       4.069   0.988   4.410  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.708  -1.240   3.765  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.889  -1.382   2.461  1.00  0.00           C  
HETATM   35  O9  UNL     1       3.353  -0.434   1.560  1.00  0.00           O  
HETATM   36  C27 UNL     1       4.213  -0.966   0.602  1.00  0.00           C  
HETATM   37  O10 UNL     1       5.505  -0.580   1.092  1.00  0.00           O  
HETATM   38  C28 UNL     1       6.519  -0.869   0.217  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.641  -2.290  -0.215  1.00  0.00           C  
HETATM   40  C30 UNL     1       6.508   0.080  -0.977  1.00  0.00           C  
HETATM   41  O11 UNL     1       7.556   0.935  -1.025  1.00  0.00           O  
HETATM   42  C31 UNL     1       8.359   0.939  -2.128  1.00  0.00           C  
HETATM   43  O12 UNL     1       8.305   2.197  -2.731  1.00  0.00           O  
HETATM   44  C32 UNL     1       9.010   3.134  -1.968  1.00  0.00           C  
HETATM   45  C33 UNL     1       8.534   4.515  -2.279  1.00  0.00           C  
HETATM   46  O13 UNL     1       9.224   5.472  -1.533  1.00  0.00           O  
HETATM   47  C34 UNL     1      10.466   2.905  -2.289  1.00  0.00           C  
HETATM   48  O14 UNL     1      10.595   3.065  -3.671  1.00  0.00           O  
HETATM   49  C35 UNL     1      10.825   1.526  -1.881  1.00  0.00           C  
HETATM   50  O15 UNL     1      11.535   1.613  -0.653  1.00  0.00           O  
HETATM   51  C36 UNL     1       9.762   0.512  -1.808  1.00  0.00           C  
HETATM   52  O16 UNL     1       9.767  -0.038  -0.507  1.00  0.00           O  
HETATM   53  C37 UNL     1       5.141   0.728  -0.967  1.00  0.00           C  
HETATM   54  O17 UNL     1       4.945   1.562   0.129  1.00  0.00           O  
HETATM   55  C38 UNL     1       4.142  -0.443  -0.765  1.00  0.00           C  
HETATM   56  O18 UNL     1       2.921  -0.106  -1.277  1.00  0.00           O  
HETATM   57  C39 UNL     1       1.457  -1.514   2.727  1.00  0.00           C  
HETATM   58  C40 UNL     1       1.200  -2.948   3.283  1.00  0.00           C  
HETATM   59  C41 UNL     1       0.488  -1.359   1.595  1.00  0.00           C  
HETATM   60  C42 UNL     1       0.406  -0.034   0.951  1.00  0.00           C  
HETATM   61  C43 UNL     1      -0.980   0.630   1.013  1.00  0.00           C  
HETATM   62  C44 UNL     1      -1.969  -0.277   0.398  1.00  0.00           C  
HETATM   63  C45 UNL     1      -1.675  -0.318  -1.108  1.00  0.00           C  
HETATM   64  H1  UNL     1      -5.943   5.139  -2.321  1.00  0.00           H  
HETATM   65  H2  UNL     1      -7.511   5.929  -2.509  1.00  0.00           H  
HETATM   66  H3  UNL     1      -6.978   5.548  -0.861  1.00  0.00           H  
HETATM   67  H4  UNL     1      -8.788   4.069  -1.816  1.00  0.00           H  
HETATM   68  H5  UNL     1      -6.618   3.635  -3.927  1.00  0.00           H  
HETATM   69  H6  UNL     1      -7.901   2.345  -3.605  1.00  0.00           H  
HETATM   70  H7  UNL     1      -8.353   4.008  -4.061  1.00  0.00           H  
HETATM   71  H8  UNL     1      -7.449   3.244  -0.049  1.00  0.00           H  
HETATM   72  H9  UNL     1      -7.819   1.885  -1.142  1.00  0.00           H  
HETATM   73  H10 UNL     1      -5.228   3.428  -1.234  1.00  0.00           H  
HETATM   74  H11 UNL     1      -5.634   2.048  -2.276  1.00  0.00           H  
HETATM   75  H12 UNL     1      -5.941   0.580  -0.449  1.00  0.00           H  
HETATM   76  H13 UNL     1      -5.739   2.968   1.020  1.00  0.00           H  
HETATM   77  H14 UNL     1      -3.681   0.968  -1.425  1.00  0.00           H  
HETATM   78  H15 UNL     1      -2.780   2.499   1.054  1.00  0.00           H  
HETATM   79  H16 UNL     1      -2.500   2.795  -0.768  1.00  0.00           H  
HETATM   80  H17 UNL     1      -3.922   3.385   0.090  1.00  0.00           H  
HETATM   81  H18 UNL     1      -3.690   0.378   1.588  1.00  0.00           H  
HETATM   82  H19 UNL     1      -3.918  -1.681  -0.702  1.00  0.00           H  
HETATM   83  H20 UNL     1      -5.360  -2.563  -1.018  1.00  0.00           H  
HETATM   84  H21 UNL     1      -6.775  -3.073  -2.185  1.00  0.00           H  
HETATM   85  H22 UNL     1      -8.082  -1.169  -3.194  1.00  0.00           H  
HETATM   86  H23 UNL     1      -9.428  -1.603  -2.105  1.00  0.00           H  
HETATM   87  H24 UNL     1      -8.569  -3.809  -3.483  1.00  0.00           H  
HETATM   88  H25 UNL     1      -9.480  -3.419  -0.880  1.00  0.00           H  
HETATM   89  H26 UNL     1      -8.183  -5.691  -0.768  1.00  0.00           H  
HETATM   90  H27 UNL     1      -8.200  -4.643   1.056  1.00  0.00           H  
HETATM   91  H28 UNL     1      -7.920  -2.420   2.042  1.00  0.00           H  
HETATM   92  H29 UNL     1      -5.928  -3.657   1.520  1.00  0.00           H  
HETATM   93  H30 UNL     1      -5.284  -5.246   0.284  1.00  0.00           H  
HETATM   94  H31 UNL     1      -3.547  -1.950   2.295  1.00  0.00           H  
HETATM   95  H32 UNL     1      -3.440  -3.180   0.995  1.00  0.00           H  
HETATM   96  H33 UNL     1      -1.538  -2.401   0.069  1.00  0.00           H  
HETATM   97  H34 UNL     1      -0.751  -3.009   2.090  1.00  0.00           H  
HETATM   98  H35 UNL     1      -2.216  -0.715   3.166  1.00  0.00           H  
HETATM   99  H36 UNL     1      -1.791  -2.216   3.954  1.00  0.00           H  
HETATM  100  H37 UNL     1      -0.717  -0.017   4.891  1.00  0.00           H  
HETATM  101  H38 UNL     1       1.736   1.293   4.416  1.00  0.00           H  
HETATM  102  H39 UNL     1       1.453   0.152   5.729  1.00  0.00           H  
HETATM  103  H40 UNL     1       3.589  -0.455   5.702  1.00  0.00           H  
HETATM  104  H41 UNL     1       5.015   0.687   4.496  1.00  0.00           H  
HETATM  105  H42 UNL     1       3.758  -2.201   4.260  1.00  0.00           H  
HETATM  106  H43 UNL     1       4.749  -1.002   3.394  1.00  0.00           H  
HETATM  107  H44 UNL     1       3.295  -2.374   2.084  1.00  0.00           H  
HETATM  108  H45 UNL     1       4.178  -2.078   0.718  1.00  0.00           H  
HETATM  109  H46 UNL     1       7.467  -0.650   0.809  1.00  0.00           H  
HETATM  110  H47 UNL     1       5.875  -2.978   0.132  1.00  0.00           H  
HETATM  111  H48 UNL     1       6.682  -2.299  -1.347  1.00  0.00           H  
HETATM  112  H49 UNL     1       7.647  -2.729   0.060  1.00  0.00           H  
HETATM  113  H50 UNL     1       6.515  -0.556  -1.888  1.00  0.00           H  
HETATM  114  H51 UNL     1       7.962   0.214  -2.865  1.00  0.00           H  
HETATM  115  H52 UNL     1       8.760   2.883  -0.906  1.00  0.00           H  
HETATM  116  H53 UNL     1       8.699   4.773  -3.345  1.00  0.00           H  
HETATM  117  H54 UNL     1       7.457   4.569  -2.041  1.00  0.00           H  
HETATM  118  H55 UNL     1       9.864   5.084  -0.895  1.00  0.00           H  
HETATM  119  H56 UNL     1      11.065   3.659  -1.737  1.00  0.00           H  
HETATM  120  H57 UNL     1      10.054   2.348  -4.092  1.00  0.00           H  
HETATM  121  H58 UNL     1      11.642   1.196  -2.603  1.00  0.00           H  
HETATM  122  H59 UNL     1      11.707   0.709  -0.288  1.00  0.00           H  
HETATM  123  H60 UNL     1      10.071  -0.372  -2.449  1.00  0.00           H  
HETATM  124  H61 UNL     1       9.482  -0.988  -0.524  1.00  0.00           H  
HETATM  125  H62 UNL     1       4.857   1.170  -1.930  1.00  0.00           H  
HETATM  126  H63 UNL     1       5.104   2.486  -0.143  1.00  0.00           H  
HETATM  127  H64 UNL     1       4.568  -1.239  -1.458  1.00  0.00           H  
HETATM  128  H65 UNL     1       2.767   0.877  -1.105  1.00  0.00           H  
HETATM  129  H66 UNL     1       2.146  -3.223   3.789  1.00  0.00           H  
HETATM  130  H67 UNL     1       1.105  -3.674   2.452  1.00  0.00           H  
HETATM  131  H68 UNL     1       0.430  -2.966   4.039  1.00  0.00           H  
HETATM  132  H69 UNL     1       0.852  -2.094   0.807  1.00  0.00           H  
HETATM  133  H70 UNL     1       0.570  -0.119  -0.172  1.00  0.00           H  
HETATM  134  H71 UNL     1       1.119   0.732   1.289  1.00  0.00           H  
HETATM  135  H72 UNL     1      -0.835   1.512   0.308  1.00  0.00           H  
HETATM  136  H73 UNL     1      -1.196   1.065   1.977  1.00  0.00           H  
HETATM  137  H74 UNL     1      -0.838  -1.066  -1.263  1.00  0.00           H  
HETATM  138  H75 UNL     1      -1.235   0.645  -1.375  1.00  0.00           H  
HETATM  139  H76 UNL     1      -2.521  -0.648  -1.708  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4   67
CONECT    3   68   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7    8   75
CONECT    7   76
CONECT    8    9   10   77
CONECT    9   78   79   80
CONECT   10   11   62   81
CONECT   11   12   24   82
CONECT   12   13
CONECT   13   14   22   83
CONECT   14   15
CONECT   15   16   18   84
CONECT   16   17   85   86
CONECT   17   87
CONECT   18   19   20   88
CONECT   19   89
CONECT   20   21   22   90
CONECT   21   91
CONECT   22   23   92
CONECT   23   93
CONECT   24   25   94   95
CONECT   25   26   62   96
CONECT   26   27   59   97
CONECT   27   28   98   99
CONECT   28   29   29  100
CONECT   29   30   57
CONECT   30   31  101  102
CONECT   31   32   33  103
CONECT   32  104
CONECT   33   34  105  106
CONECT   34   35   57  107
CONECT   35   36
CONECT   36   37   55  108
CONECT   37   38
CONECT   38   39   40  109
CONECT   39  110  111  112
CONECT   40   41   53  113
CONECT   41   42
CONECT   42   43   51  114
CONECT   43   44
CONECT   44   45   47  115
CONECT   45   46  116  117
CONECT   46  118
CONECT   47   48   49  119
CONECT   48  120
CONECT   49   50   51  121
CONECT   50  122
CONECT   51   52  123
CONECT   52  124
CONECT   53   54   55  125
CONECT   54  126
CONECT   55   56  127
CONECT   56  128
CONECT   57   58   59
CONECT   58  129  130  131
CONECT   59   60  132
CONECT   60   61  133  134
CONECT   61   62  135  136
CONECT   62   63
CONECT   63  137  138  139
END
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SMILES for HMDB0038346 (Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside)

CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0038346 (Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside)

InChI=1S/C45H76O18/c1-18(2)7-10-26(49)19(3)31-27(59-42-37(55)34(52)32(50)28(16-46)60-42)15-25-23-9-8-21-13-22(48)14-30(45(21,6)24(23)11-12-44(25,31)5)62-41-39(57)36(54)40(20(4)58-41)63-43-38(56)35(53)33(51)29(17-47)61-43/h8,18-20,22-43,46-57H,7,9-17H2,1-6H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H76O18
Average Molecular Weight905.0741
Monoisotopic Molecular Weight904.503165628
IUPAC Name2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number289690-79-5
SMILES
CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C45H76O18/c1-18(2)7-10-26(49)19(3)31-27(59-42-37(55)34(52)32(50)28(16-46)60-42)15-25-23-9-8-21-13-22(48)14-30(45(21,6)24(23)11-12-44(25,31)5)62-41-39(57)36(54)40(20(4)58-41)63-43-38(56)35(53)33(51)29(17-47)61-43/h8,18-20,22-43,46-57H,7,9-17H2,1-6H3
InChI KeyRPMXUCNWRIVIFQ-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.12 g/LALOGPS
logP-0.16ALOGPS
logP-1.1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area298.14 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity220.97 m³·mol⁻¹ChemAxon
Polarizability97.5 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]-329.67430932474
DeepCCS[M+Na]+303.46130932474
AllCCS[M+H]+285.332859911
AllCCS[M+H-H2O]+285.632859911
AllCCS[M+NH4]+285.032859911
AllCCS[M+Na]+284.932859911
AllCCS[M-H]-274.832859911
AllCCS[M+Na-2H]-281.032859911
AllCCS[M+HCOO]-287.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 10V, Positive-QTOFsplash10-004i-0000160950-d86799f81eecb23aed072015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 20V, Positive-QTOFsplash10-004i-0100490600-e3b4f8080acb7ab749a82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 40V, Positive-QTOFsplash10-0059-1300690210-62712d2d5a3abf23a87b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 10V, Negative-QTOFsplash10-0fgc-0210150954-10065bfa6241388253d62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 20V, Negative-QTOFsplash10-00bd-1200290830-39a5608cae779d9ca3142015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 40V, Negative-QTOFsplash10-005a-3500791100-314573438718d940337d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 10V, Negative-QTOFsplash10-0udi-0200000219-3f87965772b6bbaadbbf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 20V, Negative-QTOFsplash10-0ug3-8300020293-c2c30c8c9e94e2dd79712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 40V, Negative-QTOFsplash10-0006-9100010620-9b744368dee5010997822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 10V, Positive-QTOFsplash10-0bvi-0601080796-ed97831bc9a7824daa772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 20V, Positive-QTOFsplash10-06vi-0401070932-6e725c410bf0d1e936022021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside 40V, Positive-QTOFsplash10-0a7j-9500020340-898c67f3aa3932a18d222021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
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 IDFDB017681
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74821812
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.