Hmdb loader

Showing metabocard for Alliofuroside A (HMDB0041051)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:41:40 UTC
Update Date2022-03-07 02:56:51 UTC
HMDB IDHMDB0041051
Secondary Accession Numbers
  • HMDB41051
Metabolite Identification
Common NameAlliofuroside A
DescriptionAlliofuroside A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Alliofuroside A.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041051 (Alliofuroside A)

  Mrv0541 02241211552D          

 62 69  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0041051 (Alliofuroside A)

HMDB0041051
     RDKit          3D
Alliofuroside A
134141  0  0  0  0  0  0  0  0999 V2000
    8.0192   -1.3668    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -0.0876    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -0.3361    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.3792    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.5965    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0755   -1.9207    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6215   -2.0399    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -1.0998    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2201   -5.0981   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -4.6178   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -5.0698    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -3.0221    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171   -3.6769    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -1.2315   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -2.3694   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.9784   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301    1.7264    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909    0.2153    2.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0311    3.8566   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983    5.1495    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4711    5.8673   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7405    5.1616    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8017    3.8868   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8683    1.3882   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3212    1.5299   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    0.2100    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2993   -0.5546   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62134  1  0
M  END
Download

3D SDF for HMDB0041051 (Alliofuroside A)

  Mrv0541 02241211552D          

 62 69  0  0  0  0            999 V2000
   -4.2278   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439   -2.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5941   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0825    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5116    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701   -0.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3929   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8088   -1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3929    1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7986    0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7986    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2278    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6601    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3399    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
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  9 13  1  0  0  0  0
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 11 33  1  0  0  0  0
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 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041051

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3

> <INCHI_KEY>
HWYCRLFVQVFKPD-UHFFFAOYSA-N

> <FORMULA>
C44H72O18

> <MOLECULAR_WEIGHT>
889.0317

> <EXACT_MASS>
888.4718655

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
94.07644567421751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.1732652196666662

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050769612662267

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.560616695199117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395296

> <JCHEM_POLAR_SURFACE_AREA>
287.14

> <JCHEM_REFRACTIVITY>
214.98160000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041051 (Alliofuroside A)

HMDB0041051
     RDKit          3D
Alliofuroside A
134141  0  0  0  0  0  0  0  0999 V2000
    8.0192   -1.3668    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -0.0876    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569   -0.3361    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -1.3792    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.5965    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.0481    2.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0041051 (Alliofuroside A)

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      -7.892  -3.080   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0      -5.224  -4.621   0.000  0.00  0.00           C+0
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HETATM   29  C   UNK     0       7.892   0.431   0.000  0.00  0.00           C+0
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HETATM   31  O   UNK     0       9.229   1.201   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.566   0.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.555   0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.584  -1.109   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.927   1.177   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.927  -1.867   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.246  -1.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.933  -3.413   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.246   0.431   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.576  -1.879   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.576   1.208   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.933   2.717   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.597  -4.189   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.224   1.546   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.892   1.546   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.224   3.093   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.555   3.851   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.892   3.093   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.555   5.391   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.223   3.869   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.229   0.776   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.566   0.006   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.927   0.739   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.566  -1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -13.246   0.006   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -11.933   2.286   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -13.246  -1.540   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -14.570   0.788   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -11.927  -2.286   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -14.576  -2.317   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -11.933  -3.826   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.634   2.366   0.000  0.00  0.00           C+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   33                                                       
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   24                                                       
CONECT   23   19   24   62                                                  
CONECT   24   22   23   25   26                                             
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   31                                                       
CONECT   30   28                                                            
CONECT   31   29   32                                                       
CONECT   32   31   34   35                                                  
CONECT   33   11   44   45                                                  
CONECT   34   32   36                                                       
CONECT   35   32   39   42                                                  
CONECT   36   34   37   38                                                  
CONECT   37   36   39   40                                                  
CONECT   38   36   43                                                       
CONECT   39   35   37   41                                                  
CONECT   40   37                                                            
CONECT   41   39                                                            
CONECT   42   35                                                            
CONECT   43   38                                                            
CONECT   44   33   46                                                       
CONECT   45   33   48   51                                                  
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   45   47   50                                                  
CONECT   49   47                                                            
CONECT   50   48                                                            
CONECT   51   45   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   55   56                                                  
CONECT   54   52   59                                                       
CONECT   55   53   57   58                                                  
CONECT   56   53                                                            
CONECT   57   55   59   60                                                  
CONECT   58   55                                                            
CONECT   59   54   57   61                                                  
CONECT   60   57                                                            
CONECT   61   59                                                            
CONECT   62   23                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END
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3D PDB for HMDB0041051 (Alliofuroside A)

COMPND    HMDB0041051
HETATM    1  C1  UNL     1       8.019  -1.367   0.994  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.217  -0.088   0.902  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.757  -0.336   1.273  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.154  -1.379   0.317  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.755  -1.597   0.704  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.657  -2.048   2.028  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.869  -0.572   0.405  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.602  -1.112   0.664  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.539  -0.763  -0.303  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.114  -2.038  -1.032  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.328  -2.022  -1.443  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.454  -2.900  -2.653  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.822  -3.460  -2.797  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.804  -3.287  -1.993  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.139  -3.899  -2.241  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.237  -2.883  -2.085  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.730  -2.637  -3.392  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.914  -1.606  -1.457  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.534  -1.243  -1.083  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.583  -0.294  -0.081  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.087   0.941  -0.441  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.940   1.222   0.280  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.158   1.771   1.522  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.750   3.167   1.470  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.854   4.146   1.823  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.327   3.366   0.109  1.00  0.00           C  
HETATM   27  O7  UNL     1      -3.441   3.753  -0.864  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.059   2.066  -0.276  1.00  0.00           C  
HETATM   29  O8  UNL     1      -6.020   1.897   0.686  1.00  0.00           O  
HETATM   30  C22 UNL     1      -7.314   2.059   0.264  1.00  0.00           C  
HETATM   31  O9  UNL     1      -7.951   3.147   0.877  1.00  0.00           O  
HETATM   32  C23 UNL     1      -9.138   3.380   0.201  1.00  0.00           C  
HETATM   33  C24 UNL     1      -9.626   4.778   0.570  1.00  0.00           C  
HETATM   34  C25 UNL     1     -10.154   2.375   0.663  1.00  0.00           C  
HETATM   35  O10 UNL     1     -11.063   2.102  -0.377  1.00  0.00           O  
HETATM   36  C26 UNL     1      -9.465   1.149   1.158  1.00  0.00           C  
HETATM   37  O11 UNL     1     -10.336   0.056   0.953  1.00  0.00           O  
HETATM   38  C27 UNL     1      -8.181   0.823   0.408  1.00  0.00           C  
HETATM   39  O12 UNL     1      -8.578   0.324  -0.842  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.713  -2.462  -0.768  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.445  -3.146   0.396  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.316  -2.256  -0.366  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.870  -3.483   0.436  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.475  -3.268   0.967  1.00  0.00           C  
HETATM   45  C33 UNL     1       0.557  -3.135  -0.168  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.717  -4.490  -0.722  1.00  0.00           C  
HETATM   47  C35 UNL     1       1.765  -2.608   0.503  1.00  0.00           C  
HETATM   48  C36 UNL     1       3.080  -2.723  -0.128  1.00  0.00           C  
HETATM   49  C37 UNL     1       3.260  -2.298  -1.529  1.00  0.00           C  
HETATM   50  C38 UNL     1       7.760   0.823   1.976  1.00  0.00           C  
HETATM   51  O13 UNL     1       9.093   1.103   1.817  1.00  0.00           O  
HETATM   52  C39 UNL     1       9.460   1.765   0.671  1.00  0.00           C  
HETATM   53  O14 UNL     1      10.094   2.958   1.044  1.00  0.00           O  
HETATM   54  C40 UNL     1      10.071   3.804  -0.067  1.00  0.00           C  
HETATM   55  C41 UNL     1      10.542   5.189   0.313  1.00  0.00           C  
HETATM   56  O15 UNL     1       9.711   5.720   1.296  1.00  0.00           O  
HETATM   57  C42 UNL     1      10.926   3.218  -1.180  1.00  0.00           C  
HETATM   58  O16 UNL     1      10.253   3.182  -2.391  1.00  0.00           O  
HETATM   59  C43 UNL     1      11.459   1.859  -0.760  1.00  0.00           C  
HETATM   60  O17 UNL     1      12.543   2.083   0.103  1.00  0.00           O  
HETATM   61  C44 UNL     1      10.417   0.970  -0.177  1.00  0.00           C  
HETATM   62  O18 UNL     1       9.783   0.256  -1.196  1.00  0.00           O  
HETATM   63  H1  UNL     1       8.075  -1.921   0.045  1.00  0.00           H  
HETATM   64  H2  UNL     1       7.622  -2.040   1.783  1.00  0.00           H  
HETATM   65  H3  UNL     1       9.050  -1.100   1.298  1.00  0.00           H  
HETATM   66  H4  UNL     1       7.298   0.385  -0.086  1.00  0.00           H  
HETATM   67  H5  UNL     1       5.243   0.641   1.176  1.00  0.00           H  
HETATM   68  H6  UNL     1       5.730  -0.651   2.313  1.00  0.00           H  
HETATM   69  H7  UNL     1       5.813  -2.262   0.399  1.00  0.00           H  
HETATM   70  H8  UNL     1       5.222  -0.906  -0.690  1.00  0.00           H  
HETATM   71  H9  UNL     1       3.840  -1.320   2.673  1.00  0.00           H  
HETATM   72  H10 UNL     1       1.349  -0.826   1.709  1.00  0.00           H  
HETATM   73  H11 UNL     1      -0.373  -0.473   0.299  1.00  0.00           H  
HETATM   74  H12 UNL     1       0.731   0.073  -0.972  1.00  0.00           H  
HETATM   75  H13 UNL     1       0.692  -2.030  -1.978  1.00  0.00           H  
HETATM   76  H14 UNL     1      -1.516  -0.971  -1.825  1.00  0.00           H  
HETATM   77  H15 UNL     1      -1.221  -2.341  -3.608  1.00  0.00           H  
HETATM   78  H16 UNL     1      -0.748  -3.748  -2.655  1.00  0.00           H  
HETATM   79  H17 UNL     1      -2.987  -4.082  -3.690  1.00  0.00           H  
HETATM   80  H18 UNL     1      -5.251  -4.718  -1.484  1.00  0.00           H  
HETATM   81  H19 UNL     1      -5.201  -4.405  -3.225  1.00  0.00           H  
HETATM   82  H20 UNL     1      -7.096  -3.426  -1.588  1.00  0.00           H  
HETATM   83  H21 UNL     1      -7.707  -2.417  -3.338  1.00  0.00           H  
HETATM   84  H22 UNL     1      -6.307  -0.745  -2.092  1.00  0.00           H  
HETATM   85  H23 UNL     1      -6.556  -1.504  -0.528  1.00  0.00           H  
HETATM   86  H24 UNL     1      -4.063  -0.738  -1.966  1.00  0.00           H  
HETATM   87  H25 UNL     1      -3.750   0.843  -1.517  1.00  0.00           H  
HETATM   88  H26 UNL     1      -2.145   1.896   1.993  1.00  0.00           H  
HETATM   89  H27 UNL     1      -3.736   1.096   2.203  1.00  0.00           H  
HETATM   90  H28 UNL     1      -4.613   3.229   2.194  1.00  0.00           H  
HETATM   91  H29 UNL     1      -3.273   4.943   2.227  1.00  0.00           H  
HETATM   92  H30 UNL     1      -5.155   4.120   0.195  1.00  0.00           H  
HETATM   93  H31 UNL     1      -3.629   4.695  -1.106  1.00  0.00           H  
HETATM   94  H32 UNL     1      -5.468   2.304  -1.293  1.00  0.00           H  
HETATM   95  H33 UNL     1      -7.283   2.302  -0.820  1.00  0.00           H  
HETATM   96  H34 UNL     1      -9.010   3.367  -0.902  1.00  0.00           H  
HETATM   97  H35 UNL     1      -9.817   5.406  -0.321  1.00  0.00           H  
HETATM   98  H36 UNL     1     -10.548   4.697   1.208  1.00  0.00           H  
HETATM   99  H37 UNL     1      -8.879   5.289   1.209  1.00  0.00           H  
HETATM  100  H38 UNL     1     -10.718   2.838   1.522  1.00  0.00           H  
HETATM  101  H39 UNL     1     -11.836   2.704  -0.247  1.00  0.00           H  
HETATM  102  H40 UNL     1      -9.216   1.164   2.222  1.00  0.00           H  
HETATM  103  H41 UNL     1     -11.210   0.298   1.373  1.00  0.00           H  
HETATM  104  H42 UNL     1      -7.690   0.003   0.954  1.00  0.00           H  
HETATM  105  H43 UNL     1      -9.504   0.512  -1.063  1.00  0.00           H  
HETATM  106  H44 UNL     1      -4.142  -4.189   0.465  1.00  0.00           H  
HETATM  107  H45 UNL     1      -5.565  -3.043   0.271  1.00  0.00           H  
HETATM  108  H46 UNL     1      -4.252  -2.648   1.361  1.00  0.00           H  
HETATM  109  H47 UNL     1      -2.189  -1.400   0.367  1.00  0.00           H  
HETATM  110  H48 UNL     1      -2.485  -3.598   1.380  1.00  0.00           H  
HETATM  111  H49 UNL     1      -2.019  -4.404  -0.130  1.00  0.00           H  
HETATM  112  H50 UNL     1      -0.209  -4.152   1.578  1.00  0.00           H  
HETATM  113  H51 UNL     1      -0.485  -2.329   1.544  1.00  0.00           H  
HETATM  114  H52 UNL     1      -0.220  -5.098  -0.771  1.00  0.00           H  
HETATM  115  H53 UNL     1       1.237  -4.618  -1.662  1.00  0.00           H  
HETATM  116  H54 UNL     1       1.340  -5.070   0.032  1.00  0.00           H  
HETATM  117  H55 UNL     1       1.855  -3.022   1.546  1.00  0.00           H  
HETATM  118  H56 UNL     1       3.617  -3.677   0.050  1.00  0.00           H  
HETATM  119  H57 UNL     1       3.023  -1.232  -1.710  1.00  0.00           H  
HETATM  120  H58 UNL     1       4.371  -2.369  -1.753  1.00  0.00           H  
HETATM  121  H59 UNL     1       2.842  -2.978  -2.296  1.00  0.00           H  
HETATM  122  H60 UNL     1       7.130   1.726   2.117  1.00  0.00           H  
HETATM  123  H61 UNL     1       7.691   0.215   2.928  1.00  0.00           H  
HETATM  124  H62 UNL     1       8.559   1.962   0.056  1.00  0.00           H  
HETATM  125  H63 UNL     1       9.031   3.857  -0.431  1.00  0.00           H  
HETATM  126  H64 UNL     1      11.598   5.150   0.620  1.00  0.00           H  
HETATM  127  H65 UNL     1      10.471   5.867  -0.572  1.00  0.00           H  
HETATM  128  H66 UNL     1       9.741   5.162   2.112  1.00  0.00           H  
HETATM  129  H67 UNL     1      11.802   3.887  -1.297  1.00  0.00           H  
HETATM  130  H68 UNL     1       9.289   3.193  -2.276  1.00  0.00           H  
HETATM  131  H69 UNL     1      11.868   1.388  -1.700  1.00  0.00           H  
HETATM  132  H70 UNL     1      13.321   1.530  -0.162  1.00  0.00           H  
HETATM  133  H71 UNL     1      10.955   0.210   0.461  1.00  0.00           H  
HETATM  134  H72 UNL     1      10.299  -0.555  -1.372  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   50   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6    7   48
CONECT    6   71
CONECT    7    8
CONECT    8    9   47   72
CONECT    9   10   73   74
CONECT   10   11   45   75
CONECT   11   12   42   76
CONECT   12   13   77   78
CONECT   13   14   14   79
CONECT   14   15   40
CONECT   15   16   80   81
CONECT   16   17   18   82
CONECT   17   83
CONECT   18   19   84   85
CONECT   19   20   40   86
CONECT   20   21
CONECT   21   22   28   87
CONECT   22   23
CONECT   23   24   88   89
CONECT   24   25   26   90
CONECT   25   91
CONECT   26   27   28   92
CONECT   27   93
CONECT   28   29   94
CONECT   29   30
CONECT   30   31   38   95
CONECT   31   32
CONECT   32   33   34   96
CONECT   33   97   98   99
CONECT   34   35   36  100
CONECT   35  101
CONECT   36   37   38  102
CONECT   37  103
CONECT   38   39  104
CONECT   39  105
CONECT   40   41   42
CONECT   41  106  107  108
CONECT   42   43  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46   47
CONECT   46  114  115  116
CONECT   47   48  117
CONECT   48   49  118
CONECT   49  119  120  121
CONECT   50   51  122  123
CONECT   51   52
CONECT   52   53   61  124
CONECT   53   54
CONECT   54   55   57  125
CONECT   55   56  126  127
CONECT   56  128
CONECT   57   58   59  129
CONECT   58  130
CONECT   59   60   61  131
CONECT   60  132
CONECT   61   62  133
CONECT   62  134
END
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SMILES for HMDB0041051 (Alliofuroside A)

CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0041051 (Alliofuroside A)

InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC44H72O18
Average Molecular Weight889.0317
Monoisotopic Molecular Weight888.4718655
IUPAC Name2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number105798-62-7
SMILES
CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3
InChI KeyHWYCRLFVQVFKPD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Furostane-skeleton
  • 22-hydroxysteroid
  • 3-hydroxy-delta-5-steroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Tetrahydrofuran
  • Cyclic alcohol
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point164 - 166 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB020924
KNApSAcK IDNot Available
Chemspider ID4159815
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4979367
PDB IDNot Available
ChEBI ID184050
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1889081
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.