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Showing metabocard for Dehydrosoyasaponin I (HMDB0039331)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:44:55 UTC
Update Date2022-03-07 02:56:10 UTC
HMDB IDHMDB0039331
Secondary Accession Numbers
  • HMDB39331
Metabolite Identification
Common NameDehydrosoyasaponin I
DescriptionDehydrosoyasaponin I belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on Dehydrosoyasaponin I.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039331 (Dehydrosoyasaponin I)


  Mrv0541 02241218452D          

 66 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039331 (Dehydrosoyasaponin I)

HMDB0039331
     RDKit          3D
Dehydrosoyasaponin I
142149  0  0  0  0  0  0  0  0999 V2000
    8.7199    2.4697   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6262    1.2415   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    1.2140   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -0.1015   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -0.8850   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -1.5619   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.3339    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -0.4200    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.5479    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    0.3487    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8858    1.2408   -1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    0.3080   -1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464    2.7677    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0919    3.3263   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    0.3398   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.0582   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039331 (Dehydrosoyasaponin I)


  Mrv0541 02241218452D          

 66 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039331

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)

> <INCHI_KEY>
CROUPKILZUPLQA-UHFFFAOYSA-N

> <FORMULA>
C48H76O18

> <MOLECULAR_WEIGHT>
941.1062

> <EXACT_MASS>
940.503165628

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
101.63999401688878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.5097638840000012

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.048865762032221

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895772495015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674430892787

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
229.93880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039331 (Dehydrosoyasaponin I)

HMDB0039331
     RDKit          3D
Dehydrosoyasaponin I
142149  0  0  0  0  0  0  0  0999 V2000
    8.7199    2.4697   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6262    1.2415   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    1.2140   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -0.1015   -2.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519   -0.8850   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -1.5619   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.3339    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -0.4200    0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.5479    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    0.3487    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076    0.7178    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -0.2118    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    0.1038    2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.3433    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -1.0479    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -2.4648    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -0.2555   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -0.4966   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354    0.2608   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -0.4059   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -1.3949   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -1.1970    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335   -1.2087    1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -0.9940    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470   -0.1407    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9102    0.0627    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -0.9491   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0346   -0.5978   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1486   -0.2807   -2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9613   -1.7618   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5861    0.5919    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6260    1.6981   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9310    2.7408   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1787    1.4991    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919    2.3358    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    2.0154   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902    1.1508   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246    0.5654   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    1.7489    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -0.3804   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -1.6514   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.7364   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    1.9708   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.1144    3.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    2.4649    2.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387    3.3190    3.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    2.7258    5.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    4.6982    3.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    2.8674    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    4.2134    1.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    1.9663    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    2.2252   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -2.4901    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -3.5141    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441   -3.3431    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -2.3027    2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203   -3.9726   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -4.3433    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198   -3.0285   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   -3.1253   -1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -0.5094   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -1.1121   -4.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4331    0.7169   -3.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362    1.7205   -3.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8858    1.2408   -1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    0.3080   -1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7464    2.7677    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    2.2835    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919    3.3263   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    0.3398   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -0.0582   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.1628   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -0.9019    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398    0.3471    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -0.7373    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -1.1332    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -0.1966    3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    1.2372    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.9523    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    0.5699    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -3.0266    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -2.9861    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.5227    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.8396    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -0.1325   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -1.5788   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    1.2980   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    0.2799   -2.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -1.9254   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -2.1893   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964   -0.9851   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -2.2876    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533   -2.2475    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -0.4765    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7219   -1.5224    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3063   -0.0460    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6893   -1.9366    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1202   -1.2208   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6914   -1.0808   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7378    0.6488   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1596   -0.1045   -2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9901   -1.4674   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0039331 (Dehydrosoyasaponin I)

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      10.003   7.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.003   6.339   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.335   5.569   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.336   7.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.336   6.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.002   5.569   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.667   6.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.335   5.569   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.335   4.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.667   3.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003   4.799   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.668   5.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.668   4.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.336   3.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.002   4.029   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.002   2.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   4.799   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001   3.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.666   4.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.666   3.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.666   1.720   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.001   0.950   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.332   1.720   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.332   3.260   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.667   4.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.002   3.260   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.334   4.029   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.332   6.339   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.667   5.569   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.002   6.339   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.334   0.950   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.002   1.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.667   0.950   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.667  -0.590   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.002  -1.360   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.334  -0.590   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.668  -1.360   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.000  -0.590   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.335  -1.360   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.001  -5.210   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.332  -5.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.332  -7.520   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.001  -8.290   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.334  -8.290   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.002  -7.520   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.002  -5.980   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.667  -5.210   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.667  -3.670   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.002  -2.900   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.334  -3.670   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.668  -2.900   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.000  -3.670   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.667  -8.290   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.667  -9.830   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.334  -5.210   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.667   1.720   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.335   0.950   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.001   1.720   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.666   0.950   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.656  -0.228   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.322  -0.228   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.204  -1.676   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.659   9.830   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.668   8.649   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.678   9.830   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.437   1.925   0.000  0.00  0.00           C+0
CONECT    1    2   64                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5   64                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   15   56   66                                             
CONECT   11   12                                                            
CONECT   12    2    5   11   13                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    6   10   14   16                                             
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    9   17   19   58                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   59                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   25   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   26   31   33                                                  
CONECT   33   23   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   49                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42   47                                                  
CONECT   42   41   43   53                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   44   46   53                                                  
CONECT   46   45   47                                                       
CONECT   47   41   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   35   48   50                                                  
CONECT   50   49   51   55                                                  
CONECT   51   37   50   52                                                  
CONECT   52   51                                                            
CONECT   53   42   45   54                                                  
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   10   57                                                       
CONECT   57   56   58                                                       
CONECT   58   18   57   59                                                  
CONECT   59   21   58   60   61                                             
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   64                                                            
CONECT   64    1    4   63   65                                             
CONECT   65   64                                                            
CONECT   66   10                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
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3D PDB for HMDB0039331 (Dehydrosoyasaponin I)

COMPND    HMDB0039331
HETATM    1  C1  UNL     1       8.720   2.470  -0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.626   1.241  -0.884  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.502   1.214  -1.668  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.280  -0.102  -2.102  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.052  -0.885  -1.023  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.825  -1.562  -0.992  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.997  -1.334   0.203  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.920  -0.420   0.003  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.844   0.548   0.976  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.657   0.349   1.877  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.508   0.718   1.321  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.470  -0.212   1.282  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.592   0.104   2.305  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.963  -0.343   2.094  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.283  -1.048   0.793  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.711  -2.465   0.991  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.509  -0.256  -0.220  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.077  -0.497  -1.550  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.435   0.261  -1.510  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.366  -0.406  -0.573  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.115  -1.395  -1.508  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.738  -1.197   0.527  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.533  -1.209   1.798  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.987  -0.994   1.651  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.447  -0.141   0.746  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.910   0.063   0.621  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.628  -0.949  -0.170  1.00  0.00           C  
HETATM   28  C24 UNL     1     -10.035  -0.598  -0.562  1.00  0.00           C  
HETATM   29  C25 UNL     1     -10.149  -0.281  -2.041  1.00  0.00           C  
HETATM   30  C26 UNL     1     -10.961  -1.762  -0.292  1.00  0.00           C  
HETATM   31  C27 UNL     1     -10.586   0.592   0.194  1.00  0.00           C  
HETATM   32  C28 UNL     1      -9.626   1.698  -0.100  1.00  0.00           C  
HETATM   33  O5  UNL     1      -9.931   2.741  -0.613  1.00  0.00           O  
HETATM   34  C29 UNL     1      -8.179   1.499   0.269  1.00  0.00           C  
HETATM   35  C30 UNL     1      -7.992   2.336   1.518  1.00  0.00           C  
HETATM   36  C31 UNL     1      -7.329   2.015  -0.838  1.00  0.00           C  
HETATM   37  C32 UNL     1      -6.190   1.151  -1.258  1.00  0.00           C  
HETATM   38  C33 UNL     1      -5.425   0.565  -0.093  1.00  0.00           C  
HETATM   39  C34 UNL     1      -4.845   1.749   0.656  1.00  0.00           C  
HETATM   40  C35 UNL     1      -0.016  -0.380  -0.099  1.00  0.00           C  
HETATM   41  C36 UNL     1       0.473  -1.651  -0.795  1.00  0.00           C  
HETATM   42  C37 UNL     1       0.521   0.736  -1.022  1.00  0.00           C  
HETATM   43  O6  UNL     1       0.114   1.971  -0.573  1.00  0.00           O  
HETATM   44  O7  UNL     1       2.971   1.114   3.041  1.00  0.00           O  
HETATM   45  C38 UNL     1       2.926   2.465   2.751  1.00  0.00           C  
HETATM   46  C39 UNL     1       3.039   3.319   3.953  1.00  0.00           C  
HETATM   47  O8  UNL     1       3.156   2.726   5.060  1.00  0.00           O  
HETATM   48  O9  UNL     1       3.013   4.698   3.846  1.00  0.00           O  
HETATM   49  C40 UNL     1       3.953   2.867   1.722  1.00  0.00           C  
HETATM   50  O10 UNL     1       3.860   4.213   1.407  1.00  0.00           O  
HETATM   51  C41 UNL     1       3.872   1.966   0.496  1.00  0.00           C  
HETATM   52  O11 UNL     1       4.952   2.225  -0.365  1.00  0.00           O  
HETATM   53  O12 UNL     1       4.407  -2.490   0.704  1.00  0.00           O  
HETATM   54  C42 UNL     1       5.224  -3.514   0.993  1.00  0.00           C  
HETATM   55  C43 UNL     1       6.144  -3.343   2.190  1.00  0.00           C  
HETATM   56  O13 UNL     1       7.026  -2.303   2.004  1.00  0.00           O  
HETATM   57  C44 UNL     1       6.020  -3.973  -0.210  1.00  0.00           C  
HETATM   58  O14 UNL     1       7.332  -4.343   0.178  1.00  0.00           O  
HETATM   59  C45 UNL     1       6.020  -3.029  -1.347  1.00  0.00           C  
HETATM   60  O15 UNL     1       7.272  -3.125  -1.965  1.00  0.00           O  
HETATM   61  C46 UNL     1       8.571  -0.509  -2.829  1.00  0.00           C  
HETATM   62  O16 UNL     1       8.303  -1.112  -4.053  1.00  0.00           O  
HETATM   63  C47 UNL     1       9.433   0.717  -3.119  1.00  0.00           C  
HETATM   64  O17 UNL     1       8.736   1.720  -3.748  1.00  0.00           O  
HETATM   65  C48 UNL     1       9.886   1.241  -1.757  1.00  0.00           C  
HETATM   66  O18 UNL     1      10.804   0.308  -1.262  1.00  0.00           O  
HETATM   67  H1  UNL     1       7.746   2.768   0.433  1.00  0.00           H  
HETATM   68  H2  UNL     1       9.441   2.283   0.816  1.00  0.00           H  
HETATM   69  H3  UNL     1       9.092   3.326  -0.596  1.00  0.00           H  
HETATM   70  H4  UNL     1       8.641   0.340  -0.239  1.00  0.00           H  
HETATM   71  H5  UNL     1       6.499  -0.058  -2.856  1.00  0.00           H  
HETATM   72  H6  UNL     1       5.279  -1.163  -1.891  1.00  0.00           H  
HETATM   73  H7  UNL     1       5.534  -0.902   1.098  1.00  0.00           H  
HETATM   74  H8  UNL     1       4.740   0.347   1.650  1.00  0.00           H  
HETATM   75  H9  UNL     1       2.709  -0.737   2.195  1.00  0.00           H  
HETATM   76  H10 UNL     1       0.946  -1.133   1.647  1.00  0.00           H  
HETATM   77  H11 UNL     1      -0.245  -0.197   3.314  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.622   1.237   2.393  1.00  0.00           H  
HETATM   79  H13 UNL     1      -2.298  -0.952   2.970  1.00  0.00           H  
HETATM   80  H14 UNL     1      -2.633   0.570   2.082  1.00  0.00           H  
HETATM   81  H15 UNL     1      -2.572  -3.027   1.486  1.00  0.00           H  
HETATM   82  H16 UNL     1      -1.585  -2.986   0.040  1.00  0.00           H  
HETATM   83  H17 UNL     1      -0.917  -2.523   1.718  1.00  0.00           H  
HETATM   84  H18 UNL     1      -1.692   0.840   0.023  1.00  0.00           H  
HETATM   85  H19 UNL     1      -1.546  -0.132  -2.423  1.00  0.00           H  
HETATM   86  H20 UNL     1      -2.389  -1.579  -1.670  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.146   1.298  -1.285  1.00  0.00           H  
HETATM   88  H22 UNL     1      -3.763   0.280  -2.584  1.00  0.00           H  
HETATM   89  H23 UNL     1      -5.904  -1.925  -0.995  1.00  0.00           H  
HETATM   90  H24 UNL     1      -4.313  -2.189  -1.683  1.00  0.00           H  
HETATM   91  H25 UNL     1      -5.296  -0.985  -2.492  1.00  0.00           H  
HETATM   92  H26 UNL     1      -3.861  -2.288   0.173  1.00  0.00           H  
HETATM   93  H27 UNL     1      -4.453  -2.248   2.274  1.00  0.00           H  
HETATM   94  H28 UNL     1      -4.201  -0.477   2.567  1.00  0.00           H  
HETATM   95  H29 UNL     1      -6.722  -1.522   2.273  1.00  0.00           H  
HETATM   96  H30 UNL     1      -8.306  -0.046   1.682  1.00  0.00           H  
HETATM   97  H31 UNL     1      -8.689  -1.937   0.379  1.00  0.00           H  
HETATM   98  H32 UNL     1      -8.120  -1.221  -1.126  1.00  0.00           H  
HETATM   99  H33 UNL     1     -10.691  -1.081  -2.606  1.00  0.00           H  
HETATM  100  H34 UNL     1     -10.738   0.649  -2.217  1.00  0.00           H  
HETATM  101  H35 UNL     1      -9.160  -0.104  -2.502  1.00  0.00           H  
HETATM  102  H36 UNL     1     -11.990  -1.467  -0.042  1.00  0.00           H  
HETATM  103  H37 UNL     1     -10.534  -2.451   0.466  1.00  0.00           H  
HETATM  104  H38 UNL     1     -11.016  -2.379  -1.233  1.00  0.00           H  
HETATM  105  H39 UNL     1     -11.560   0.857  -0.248  1.00  0.00           H  
HETATM  106  H40 UNL     1     -10.683   0.420   1.281  1.00  0.00           H  
HETATM  107  H41 UNL     1      -7.276   1.832   2.230  1.00  0.00           H  
HETATM  108  H42 UNL     1      -8.964   2.310   2.094  1.00  0.00           H  
HETATM  109  H43 UNL     1      -7.735   3.378   1.335  1.00  0.00           H  
HETATM  110  H44 UNL     1      -7.000   3.065  -0.626  1.00  0.00           H  
HETATM  111  H45 UNL     1      -7.965   2.163  -1.773  1.00  0.00           H  
HETATM  112  H46 UNL     1      -5.460   1.824  -1.784  1.00  0.00           H  
HETATM  113  H47 UNL     1      -6.599   0.399  -1.954  1.00  0.00           H  
HETATM  114  H48 UNL     1      -5.297   2.727   0.338  1.00  0.00           H  
HETATM  115  H49 UNL     1      -3.763   1.902   0.500  1.00  0.00           H  
HETATM  116  H50 UNL     1      -4.943   1.636   1.776  1.00  0.00           H  
HETATM  117  H51 UNL     1      -0.186  -1.973  -1.602  1.00  0.00           H  
HETATM  118  H52 UNL     1       0.730  -2.448  -0.051  1.00  0.00           H  
HETATM  119  H53 UNL     1       1.465  -1.461  -1.306  1.00  0.00           H  
HETATM  120  H54 UNL     1       1.636   0.631  -1.070  1.00  0.00           H  
HETATM  121  H55 UNL     1       0.188   0.595  -2.065  1.00  0.00           H  
HETATM  122  H56 UNL     1       0.632   2.671  -1.011  1.00  0.00           H  
HETATM  123  H57 UNL     1       1.925   2.665   2.304  1.00  0.00           H  
HETATM  124  H58 UNL     1       3.885   5.197   3.917  1.00  0.00           H  
HETATM  125  H59 UNL     1       4.952   2.699   2.170  1.00  0.00           H  
HETATM  126  H60 UNL     1       4.407   4.443   0.637  1.00  0.00           H  
HETATM  127  H61 UNL     1       2.971   2.195  -0.092  1.00  0.00           H  
HETATM  128  H62 UNL     1       4.765   1.921  -1.273  1.00  0.00           H  
HETATM  129  H63 UNL     1       4.538  -4.370   1.326  1.00  0.00           H  
HETATM  130  H64 UNL     1       5.550  -3.229   3.129  1.00  0.00           H  
HETATM  131  H65 UNL     1       6.742  -4.272   2.346  1.00  0.00           H  
HETATM  132  H66 UNL     1       7.358  -2.007   2.883  1.00  0.00           H  
HETATM  133  H67 UNL     1       5.563  -4.930  -0.551  1.00  0.00           H  
HETATM  134  H68 UNL     1       7.951  -3.588   0.167  1.00  0.00           H  
HETATM  135  H69 UNL     1       5.287  -3.361  -2.139  1.00  0.00           H  
HETATM  136  H70 UNL     1       7.379  -3.977  -2.456  1.00  0.00           H  
HETATM  137  H71 UNL     1       9.193  -1.182  -2.214  1.00  0.00           H  
HETATM  138  H72 UNL     1       7.329  -1.086  -4.204  1.00  0.00           H  
HETATM  139  H73 UNL     1      10.291   0.348  -3.715  1.00  0.00           H  
HETATM  140  H74 UNL     1       8.894   1.777  -4.721  1.00  0.00           H  
HETATM  141  H75 UNL     1      10.335   2.230  -1.823  1.00  0.00           H  
HETATM  142  H76 UNL     1      11.371   0.020  -2.019  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   65   70
CONECT    3    4
CONECT    4    5   61   71
CONECT    5    6
CONECT    6    7   59   72
CONECT    7    8   53   73
CONECT    8    9
CONECT    9   10   51   74
CONECT   10   11   44   75
CONECT   11   12
CONECT   12   13   40   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   17   22
CONECT   16   81   82   83
CONECT   17   18   40   84
CONECT   18   19   85   86
CONECT   19   20   87   88
CONECT   20   21   22   38
CONECT   21   89   90   91
CONECT   22   23   92
CONECT   23   24   93   94
CONECT   24   25   25   95
CONECT   25   26   38
CONECT   26   27   34   96
CONECT   27   28   97   98
CONECT   28   29   30   31
CONECT   29   99  100  101
CONECT   30  102  103  104
CONECT   31   32  105  106
CONECT   32   33   33   34
CONECT   34   35   36
CONECT   35  107  108  109
CONECT   36   37  110  111
CONECT   37   38  112  113
CONECT   38   39
CONECT   39  114  115  116
CONECT   40   41   42
CONECT   41  117  118  119
CONECT   42   43  120  121
CONECT   43  122
CONECT   44   45
CONECT   45   46   49  123
CONECT   46   47   47   48
CONECT   48  124
CONECT   49   50   51  125
CONECT   50  126
CONECT   51   52  127
CONECT   52  128
CONECT   53   54
CONECT   54   55   57  129
CONECT   55   56  130  131
CONECT   56  132
CONECT   57   58   59  133
CONECT   58  134
CONECT   59   60  135
CONECT   60  136
CONECT   61   62   63  137
CONECT   62  138
CONECT   63   64   65  139
CONECT   64  140
CONECT   65   66  141
CONECT   66  142
END
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SMILES for HMDB0039331 (Dehydrosoyasaponin I)

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0039331 (Dehydrosoyasaponin I)

InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DHS-1HMDB
DHS-IHMDB, MeSH
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylateGenerator
Dehydrosoyasaponin IMeSH
Chemical FormulaC48H76O18
Average Molecular Weight941.1062
Monoisotopic Molecular Weight940.503165628
IUPAC Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number117210-14-7
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)
InChI KeyCROUPKILZUPLQA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Pyran
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • 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 Point272 - 280 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP2.31ALOGPS
logP1.51ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area291.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity229.94 m³·mol⁻¹ChemAxon
Polarizability101.64 ųChemAxon
Number of Rings8ChemAxon
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]-324.68630932474
DeepCCS[M+Na]+298.83330932474
AllCCS[M+H]+301.232859911
AllCCS[M+H-H2O]+301.432859911
AllCCS[M+NH4]+301.032859911
AllCCS[M+Na]+300.932859911
AllCCS[M-H]-251.732859911
AllCCS[M+Na-2H]-257.932859911
AllCCS[M+HCOO]-264.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dehydrosoyasaponin I 6V, Positive-QTOFsplash10-0006-0131711109-f57321abdf27ac297c9f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dehydrosoyasaponin I 6V, Positive-QTOFsplash10-000i-0000000009-a2df68679db9a97800ea2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dehydrosoyasaponin I 6V, Positive-QTOFsplash10-0006-0131711109-3d01b7c6b42b4a0e43212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dehydrosoyasaponin I 6V, Negative-QTOFsplash10-000i-0000000009-2d47c3f2863b811513322021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 10V, Positive-QTOFsplash10-0ayr-0100905505-082db37e1d1ffba13ca52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 20V, Positive-QTOFsplash10-0ap0-0100904200-e48784b339b8fb1854ce2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 40V, Positive-QTOFsplash10-0a4r-0401903100-709cb39b078bb23feacb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 10V, Negative-QTOFsplash10-06tr-3422906427-7a8835059fdd85bd5c822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 20V, Negative-QTOFsplash10-08i0-3902814301-af7f3a8cf33ccc7b42692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 40V, Negative-QTOFsplash10-08i0-5901811000-609575103e19f940039a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 10V, Positive-QTOFsplash10-00bd-0110001709-e7a0e3a0d457c7c885222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 20V, Positive-QTOFsplash10-01ta-0612303902-666f5507d1ccedae9fc72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 40V, Positive-QTOFsplash10-007c-9420100321-d29d3ce633fc6aea31282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 10V, Negative-QTOFsplash10-002r-0100000239-95801ba10807e8d9a43a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 20V, Negative-QTOFsplash10-05e9-9603004782-b4afaac1485778ba282a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydrosoyasaponin I 40V, Negative-QTOFsplash10-056r-9600007570-d95af59bfa913e0b6baf2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018884
KNApSAcK IDC00030105
Chemspider ID13933122
KEGG Compound IDC13837
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15608214
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1876271
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.