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Showing metabocard for Soyasaponin I (HMDB0034649)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:32:37 UTC
Update Date2022-03-07 02:54:11 UTC
HMDB IDHMDB0034649
Secondary Accession Numbers
  • HMDB34649
Metabolite Identification
Common NameSoyasaponin I
DescriptionSoyasaponin 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 Soyasaponin I.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034649 (Soyasaponin I)


  Mrv1652309272007302D          

 72 79  0  0  0  0            999 V2000
 2497.6020 2496.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.3142 2497.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 65 72  1  1  0  0  0
M  END
Download

3D MOL for HMDB0034649 (Soyasaponin I)

HMDB0034649
     RDKit          3D
Soyasaponin I
144151  0  0  0  0  0  0  0  0999 V2000
   -4.1674    2.6523   -2.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642    2.3947   -2.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9273    1.0404   -2.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0247    0.8107   -1.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7099    1.3273   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391    0.3962    0.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5323    0.1884    1.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1454   -1.1136    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -1.3481    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1916   -2.3236   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0242   -1.9180   -1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -3.5783   -0.3550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7106   -4.6230   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -3.9440    1.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0119   -5.3202    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -5.5311    2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -6.3522    0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -3.0357    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.7722    1.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6233   -1.6045    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -0.6145    1.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1044   -1.0169    2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -0.5198    2.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3139   -2.2031    3.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038    0.2514    2.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4255   -1.0074    2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8247    1.0471    1.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0941    1.1077    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866    1.5393   -2.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2158    1.1104   -3.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9244    3.0336   -2.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9446    3.5831   -3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    3.2879   -2.9638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2353    4.6122   -2.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    2.2114   -3.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    2.3044   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    3.7742   -2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    2.6841   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -0.2499   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2017   -0.5376    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0156   -1.0723    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    0.0369    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034649 (Soyasaponin I)


  Mrv1652309272007302D          

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M  END
> <DATABASE_ID>
HMDB0034649

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O18/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/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

> <INCHI_KEY>
PTDAHAWQAGSZDD-IOVCITQVSA-N

> <FORMULA>
C48H78O18

> <MOLECULAR_WEIGHT>
943.134

> <EXACT_MASS>
942.518815672

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
101.34270105832356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
0.9462361783333327

> <ALOGPS_LOGS>
-3.62

> <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>
294.98

> <JCHEM_REFRACTIVITY>
230.7611

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
soyasaponin I

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034649 (Soyasaponin I)

HMDB0034649
     RDKit          3D
Soyasaponin I
144151  0  0  0  0  0  0  0  0999 V2000
   -4.1674    2.6523   -2.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642    2.3947   -2.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9273    1.0404   -2.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0247    0.8107   -1.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7099    1.3273   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391    0.3962    0.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5323    0.1884    1.4158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1454   -1.1136    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -1.3481    0.4782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1916   -2.3236   -0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0242   -1.9180   -1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -3.5783   -0.3550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7106   -4.6230   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -3.9440    1.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0119   -5.3202    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -5.5311    2.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -6.3522    0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -3.0357    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.7722    1.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6233   -1.6045    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -0.6145    1.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1044   -1.0169    2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -0.5198    2.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.9378    0.9603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9323   -2.4345    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -0.1813   -0.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5325   -0.9538   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -1.0956   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -1.0588   -0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7068   -2.3856   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -0.5298    0.7239 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4126   -0.8072    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.5402    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -0.2122    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    0.0168   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3658    0.7463    0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1873    2.2245    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    2.9125    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    2.6681    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8743    2.8191   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    1.9896   -1.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7851    2.1519   -1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9756    0.5328   -1.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2901   -0.2161   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328    0.2160   -2.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.5878   -2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613   -0.1085   -0.9643 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6766    1.2766   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    0.1437    0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1963    1.6367    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658    0.1384   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.1138   -1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5199    0.5918    2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    0.2042    3.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4139   -1.1618    4.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3139   -2.2031    3.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038    0.2514    2.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4255   -1.0074    2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8247    1.0471    1.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0941    1.1077    1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866    1.5393   -2.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2158    1.1104   -3.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9244    3.0336   -2.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9446    3.5831   -3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    3.2879   -2.9638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2353    4.6122   -2.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089    2.2114   -3.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153    2.3044   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    3.7742   -2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    2.6841   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -0.2499   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2017   -0.5376    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.8517    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -0.3843    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -2.6869   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6938   -2.3439   -2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -3.3864   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -5.1984   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472   -3.9301    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -6.6434    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -1.0723    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    0.0369    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -2.0790    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -0.5580    3.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    0.5712    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.9580    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -2.8713    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -2.8503   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.7703    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.7959   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -1.9272   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -0.3499   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -0.3502   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -2.0807   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.1181   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -2.8633    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -2.2769   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.5861    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -1.8036    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -0.0886    2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537   -0.6327    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477   -1.0493   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3220    0.2720    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4509    0.5889    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354    3.4268    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8421    3.6535    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2735    2.1307    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2878    2.2039    2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003    2.5903    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3016    3.7717    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.0348   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    3.8124   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    2.4710   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1379    2.3539   -2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -0.0463   -2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182    0.1469   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664   -1.2971   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306   -0.3580   -3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    1.1815   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474   -0.5210   -3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469   -1.6473   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    1.8412   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    1.3971   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    1.8528   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    2.1156    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    1.7274    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    2.2102    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    0.6280   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19  9  1  0
 49 21  1  0
 31 24  1  0
 47 34  1  0
 47 29  1  0
 43 35  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  1
  4 71  1  1
  6 72  1  6
  7 73  1  6
  9 74  1  6
 10 75  1  6
 11 76  1  0
 12 77  1  1
 13 78  1  0
 14 79  1  1
 17 80  1  0
 19 81  1  1
 21 82  1  1
 22 83  1  0
 22 84  1  0
 23 85  1  0
 23 86  1  0
 25 87  1  0
 25 88  1  0
 25 89  1  0
 26 90  1  6
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  6
 32 99  1  0
 32100  1  0
 33101  1  0
 35102  1  6
 36103  1  0
 36104  1  0
 38105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  6
 42114  1  0
 44115  1  0
 44116  1  0
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 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 48122  1  0
 48123  1  0
 48124  1  0
 50125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 54131  1  1
 55132  1  0
 55133  1  0
 56134  1  0
 57135  1  1
 58136  1  0
 59137  1  1
 60138  1  0
 61139  1  1
 62140  1  0
 63141  1  1
 64142  1  0
 65143  1  6
 66144  1  0
M  END
Download

PDB for HMDB0034649 (Soyasaponin I)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4662.1904660.331   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4663.5204662.658   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4667.5284663.453   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4667.5284661.914   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4666.1794662.658   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4667.5134666.521   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4672.8504666.521   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4670.1804661.902   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4671.5134661.130   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4668.8464661.130   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4672.8504663.442   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0    4668.8464667.289   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0    4664.8494664.962   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0    4660.8614662.636   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4656.8684657.225   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4655.0114662.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4654.0214660.828   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0    4658.1974662.636   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0    4658.1974658.005   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0    4662.1904664.962   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0    4660.8614664.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4659.5284663.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4659.5284661.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4660.8614661.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4658.1974661.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4658.1974659.549   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4659.5314658.779   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4660.8654659.549   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4656.8684661.859   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4655.5344661.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4655.5344659.549   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4656.8684658.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4664.8494666.514   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    4663.5164665.744   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4666.1834664.204   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4666.1834665.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4663.5214664.189   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    4662.1874663.419   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4662.1874661.879   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    4663.5214661.109   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4664.8544661.879   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4664.8544663.419   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4670.1814666.520   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    4668.8484665.750   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0    4668.8484664.210   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0    4670.1814663.440   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    4671.5154664.210   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    4671.5154665.750   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0    4670.1814668.060   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0    4664.8464668.056   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0    4663.5134668.828   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0    4664.8444671.141   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0    4666.1804668.829   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0    4667.5144668.059   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0    4668.8494668.829   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4668.8484670.370   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    4667.5144671.141   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    4666.1804670.370   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0    4670.1824669.599   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0    4672.8494672.678   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0    4672.8514675.761   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0    4667.5154675.758   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0    4670.1844677.301   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0    4671.5164673.450   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0    4670.1824672.680   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0    4668.8484673.450   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0    4668.8494674.990   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    4670.1824675.760   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0    4671.5164674.990   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0    4670.1824671.140   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0    4667.5154672.681   0.000  0.00  0.00           O+0
HETATM   72  H   UNK     0    4671.5164671.910   0.000  0.00  0.00           H+0
CONECT    1   39                                                            
CONECT    2   37                                                            
CONECT    3    4   35                                                       
CONECT    4    3                                                            
CONECT    5   35                                                            
CONECT    6   36   44                                                       
CONECT    7   48                                                            
CONECT    8    9   10   46                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11   47                                                            
CONECT   12   44                                                            
CONECT   13   42                                                            
CONECT   14   24                                                            
CONECT   15   32                                                            
CONECT   16   30                                                            
CONECT   17   30                                                            
CONECT   18   25                                                            
CONECT   19   26                                                            
CONECT   20   38                                                            
CONECT   21   22   38                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   28   14   39                                             
CONECT   25   26   29   18   23                                             
CONECT   26   25   27   32   19                                             
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   30   25                                                       
CONECT   30   29   31   17   16                                             
CONECT   31   30   32                                                       
CONECT   32   31   15   26                                                  
CONECT   33   34   36                                                       
CONECT   34   33   37                                                       
CONECT   35   36    5    3   42                                             
CONECT   36   33   35    6                                                  
CONECT   37   38   42   34    2                                             
CONECT   38   37   39   21   20                                             
CONECT   39   38   40   24    1                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   37   41   35   13                                             
CONECT   43   44   48   49                                                  
CONECT   44   43   12    6   45                                             
CONECT   45   44   46                                                       
CONECT   46   47    8   45                                                  
CONECT   47   46   48   11                                                  
CONECT   48   43   47    7                                                  
CONECT   49   55   43                                                       
CONECT   50   51   53                                                       
CONECT   51   50                                                            
CONECT   52   58                                                            
CONECT   53   58   50   54                                                  
CONECT   54   53   55                                                       
CONECT   55   56   49   54   59                                             
CONECT   56   55   57   70                                                  
CONECT   57   56   58   71                                                  
CONECT   58   53   57   52                                                  
CONECT   59   55                                                            
CONECT   60   64                                                            
CONECT   61   69                                                            
CONECT   62   67                                                            
CONECT   63   68                                                            
CONECT   64   65   69   60                                                  
CONECT   65   64   66   70   72                                             
CONECT   66   65   67                                                       
CONECT   67   68   62   66                                                  
CONECT   68   67   69   63                                                  
CONECT   69   64   68   61                                                  
CONECT   70   65   56                                                       
CONECT   71   57                                                            
CONECT   72   65                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END
Download

3D PDB for HMDB0034649 (Soyasaponin I)

COMPND    HMDB0034649
HETATM    1  C1  UNL     1      -4.167   2.652  -2.798  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.564   2.395  -2.264  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.927   1.040  -2.432  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.025   0.811  -1.609  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.710   1.327  -0.376  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.839   0.396   0.680  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.532   0.188   1.416  1.00  0.00           C  
HETATM    8  O3  UNL     1      -5.145  -1.114   1.224  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.996  -1.348   0.478  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.192  -2.324  -0.621  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.024  -1.918  -1.905  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.369  -3.578  -0.355  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.711  -4.623  -1.192  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.547  -3.944   1.127  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.012  -5.320   1.264  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.036  -5.531   2.003  1.00  0.00           O  
HETATM   17  O7  UNL     1      -3.600  -6.352   0.575  1.00  0.00           O  
HETATM   18  O8  UNL     1      -2.902  -3.036   1.884  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.846  -1.772   1.404  1.00  0.00           C  
HETATM   20  O9  UNL     1      -1.623  -1.604   0.838  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.811  -0.615   1.287  1.00  0.00           C  
HETATM   22  C13 UNL     1       0.104  -1.017   2.433  1.00  0.00           C  
HETATM   23  C14 UNL     1       1.529  -0.520   2.277  1.00  0.00           C  
HETATM   24  C15 UNL     1       2.045  -0.938   0.960  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.932  -2.434   0.813  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.276  -0.181  -0.078  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.533  -0.954  -1.363  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.983  -1.096  -1.675  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.993  -1.059  -0.600  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.707  -2.386  -0.397  1.00  0.00           C  
HETATM   31  C22 UNL     1       3.484  -0.530   0.724  1.00  0.00           C  
HETATM   32  C23 UNL     1       4.413  -0.807   1.812  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.800  -0.540   1.380  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.177  -0.212   0.141  1.00  0.00           C  
HETATM   35  C26 UNL     1       7.585   0.017  -0.126  1.00  0.00           C  
HETATM   36  C27 UNL     1       8.366   0.746   0.937  1.00  0.00           C  
HETATM   37  C28 UNL     1       8.187   2.224   0.971  1.00  0.00           C  
HETATM   38  C29 UNL     1       9.472   2.913   1.473  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.111   2.668   1.969  1.00  0.00           C  
HETATM   40  C31 UNL     1       7.874   2.819  -0.361  1.00  0.00           C  
HETATM   41  C32 UNL     1       8.377   1.990  -1.498  1.00  0.00           C  
HETATM   42  O10 UNL     1       9.785   2.152  -1.496  1.00  0.00           O  
HETATM   43  C33 UNL     1       7.976   0.533  -1.458  1.00  0.00           C  
HETATM   44  C34 UNL     1       9.290  -0.216  -1.841  1.00  0.00           C  
HETATM   45  C35 UNL     1       7.033   0.216  -2.576  1.00  0.00           C  
HETATM   46  C36 UNL     1       5.831  -0.588  -2.216  1.00  0.00           C  
HETATM   47  C37 UNL     1       5.161  -0.108  -0.964  1.00  0.00           C  
HETATM   48  C38 UNL     1       4.677   1.277  -1.202  1.00  0.00           C  
HETATM   49  C39 UNL     1      -0.144   0.144   0.219  1.00  0.00           C  
HETATM   50  C40 UNL     1      -0.196   1.637   0.653  1.00  0.00           C  
HETATM   51  C41 UNL     1      -0.966   0.138  -1.067  1.00  0.00           C  
HETATM   52  O11 UNL     1      -1.175  -1.114  -1.557  1.00  0.00           O  
HETATM   53  O12 UNL     1      -5.520   0.592   2.723  1.00  0.00           O  
HETATM   54  C42 UNL     1      -6.550   0.204   3.522  1.00  0.00           C  
HETATM   55  C43 UNL     1      -6.414  -1.162   4.156  1.00  0.00           C  
HETATM   56  O13 UNL     1      -6.314  -2.203   3.275  1.00  0.00           O  
HETATM   57  C44 UNL     1      -7.904   0.251   2.861  1.00  0.00           C  
HETATM   58  O14 UNL     1      -8.425  -1.007   2.589  1.00  0.00           O  
HETATM   59  C45 UNL     1      -7.825   1.047   1.618  1.00  0.00           C  
HETATM   60  O15 UNL     1      -9.094   1.108   1.049  1.00  0.00           O  
HETATM   61  C46 UNL     1      -8.187   1.539  -2.261  1.00  0.00           C  
HETATM   62  O16 UNL     1      -8.216   1.110  -3.599  1.00  0.00           O  
HETATM   63  C47 UNL     1      -7.924   3.034  -2.319  1.00  0.00           C  
HETATM   64  O17 UNL     1      -8.945   3.583  -3.103  1.00  0.00           O  
HETATM   65  C48 UNL     1      -6.575   3.288  -2.964  1.00  0.00           C  
HETATM   66  O18 UNL     1      -6.235   4.612  -2.789  1.00  0.00           O  
HETATM   67  H1  UNL     1      -4.009   2.211  -3.786  1.00  0.00           H  
HETATM   68  H2  UNL     1      -3.415   2.304  -2.064  1.00  0.00           H  
HETATM   69  H3  UNL     1      -4.058   3.774  -2.817  1.00  0.00           H  
HETATM   70  H4  UNL     1      -5.561   2.684  -1.195  1.00  0.00           H  
HETATM   71  H5  UNL     1      -7.298  -0.250  -1.597  1.00  0.00           H  
HETATM   72  H6  UNL     1      -7.202  -0.538   0.210  1.00  0.00           H  
HETATM   73  H7  UNL     1      -4.815   0.852   0.888  1.00  0.00           H  
HETATM   74  H8  UNL     1      -3.703  -0.384   0.088  1.00  0.00           H  
HETATM   75  H9  UNL     1      -5.264  -2.687  -0.534  1.00  0.00           H  
HETATM   76  H10 UNL     1      -4.694  -2.344  -2.517  1.00  0.00           H  
HETATM   77  H11 UNL     1      -2.295  -3.386  -0.481  1.00  0.00           H  
HETATM   78  H12 UNL     1      -2.917  -5.198  -1.331  1.00  0.00           H  
HETATM   79  H13 UNL     1      -4.647  -3.930   1.374  1.00  0.00           H  
HETATM   80  H14 UNL     1      -4.576  -6.643   0.694  1.00  0.00           H  
HETATM   81  H15 UNL     1      -3.016  -1.072   2.277  1.00  0.00           H  
HETATM   82  H16 UNL     1      -1.553   0.037   1.853  1.00  0.00           H  
HETATM   83  H17 UNL     1       0.153  -2.079   2.645  1.00  0.00           H  
HETATM   84  H18 UNL     1      -0.217  -0.558   3.409  1.00  0.00           H  
HETATM   85  H19 UNL     1       1.580   0.571   2.395  1.00  0.00           H  
HETATM   86  H20 UNL     1       2.075  -0.958   3.143  1.00  0.00           H  
HETATM   87  H21 UNL     1       2.400  -2.871   1.727  1.00  0.00           H  
HETATM   88  H22 UNL     1       2.264  -2.850  -0.132  1.00  0.00           H  
HETATM   89  H23 UNL     1       0.856  -2.770   0.884  1.00  0.00           H  
HETATM   90  H24 UNL     1       1.785   0.796  -0.291  1.00  0.00           H  
HETATM   91  H25 UNL     1       0.986  -1.927  -1.391  1.00  0.00           H  
HETATM   92  H26 UNL     1       1.069  -0.350  -2.171  1.00  0.00           H  
HETATM   93  H27 UNL     1       3.269  -0.350  -2.474  1.00  0.00           H  
HETATM   94  H28 UNL     1       3.090  -2.081  -2.224  1.00  0.00           H  
HETATM   95  H29 UNL     1       4.411  -3.118  -1.176  1.00  0.00           H  
HETATM   96  H30 UNL     1       4.494  -2.863   0.580  1.00  0.00           H  
HETATM   97  H31 UNL     1       5.831  -2.277  -0.358  1.00  0.00           H  
HETATM   98  H32 UNL     1       3.426   0.586   0.618  1.00  0.00           H  
HETATM   99  H33 UNL     1       4.307  -1.804   2.300  1.00  0.00           H  
HETATM  100  H34 UNL     1       4.193  -0.089   2.666  1.00  0.00           H  
HETATM  101  H35 UNL     1       6.554  -0.633   2.183  1.00  0.00           H  
HETATM  102  H36 UNL     1       8.048  -1.049  -0.078  1.00  0.00           H  
HETATM  103  H37 UNL     1       8.322   0.272   1.941  1.00  0.00           H  
HETATM  104  H38 UNL     1       9.451   0.589   0.644  1.00  0.00           H  
HETATM  105  H39 UNL     1       9.335   3.427   2.424  1.00  0.00           H  
HETATM  106  H40 UNL     1       9.842   3.654   0.751  1.00  0.00           H  
HETATM  107  H41 UNL     1      10.273   2.131   1.577  1.00  0.00           H  
HETATM  108  H42 UNL     1       7.288   2.204   2.963  1.00  0.00           H  
HETATM  109  H43 UNL     1       6.100   2.590   1.584  1.00  0.00           H  
HETATM  110  H44 UNL     1       7.302   3.772   2.128  1.00  0.00           H  
HETATM  111  H45 UNL     1       6.796   3.035  -0.486  1.00  0.00           H  
HETATM  112  H46 UNL     1       8.386   3.812  -0.455  1.00  0.00           H  
HETATM  113  H47 UNL     1       8.041   2.471  -2.464  1.00  0.00           H  
HETATM  114  H48 UNL     1      10.138   2.354  -2.397  1.00  0.00           H  
HETATM  115  H49 UNL     1       9.500  -0.046  -2.911  1.00  0.00           H  
HETATM  116  H50 UNL     1      10.118   0.147  -1.213  1.00  0.00           H  
HETATM  117  H51 UNL     1       9.166  -1.297  -1.657  1.00  0.00           H  
HETATM  118  H52 UNL     1       7.531  -0.358  -3.423  1.00  0.00           H  
HETATM  119  H53 UNL     1       6.770   1.181  -3.097  1.00  0.00           H  
HETATM  120  H54 UNL     1       5.147  -0.521  -3.112  1.00  0.00           H  
HETATM  121  H55 UNL     1       6.147  -1.647  -2.212  1.00  0.00           H  
HETATM  122  H56 UNL     1       4.741   1.841  -0.227  1.00  0.00           H  
HETATM  123  H57 UNL     1       3.656   1.397  -1.551  1.00  0.00           H  
HETATM  124  H58 UNL     1       5.303   1.853  -1.920  1.00  0.00           H  
HETATM  125  H59 UNL     1       0.791   2.116   0.479  1.00  0.00           H  
HETATM  126  H60 UNL     1      -0.411   1.727   1.733  1.00  0.00           H  
HETATM  127  H61 UNL     1      -0.938   2.210   0.112  1.00  0.00           H  
HETATM  128  H62 UNL     1      -1.923   0.628  -0.835  1.00  0.00           H  
HETATM  129  H63 UNL     1      -0.494   0.829  -1.823  1.00  0.00           H  
HETATM  130  H64 UNL     1      -1.302  -1.089  -2.541  1.00  0.00           H  
HETATM  131  H65 UNL     1      -6.598   0.924   4.373  1.00  0.00           H  
HETATM  132  H66 UNL     1      -7.318  -1.303   4.796  1.00  0.00           H  
HETATM  133  H67 UNL     1      -5.535  -1.229   4.849  1.00  0.00           H  
HETATM  134  H68 UNL     1      -7.105  -2.808   3.257  1.00  0.00           H  
HETATM  135  H69 UNL     1      -8.676   0.745   3.521  1.00  0.00           H  
HETATM  136  H70 UNL     1      -8.788  -1.080   1.675  1.00  0.00           H  
HETATM  137  H71 UNL     1      -7.459   2.077   1.815  1.00  0.00           H  
HETATM  138  H72 UNL     1      -9.756   1.225   1.778  1.00  0.00           H  
HETATM  139  H73 UNL     1      -9.159   1.334  -1.825  1.00  0.00           H  
HETATM  140  H74 UNL     1      -8.798   0.342  -3.751  1.00  0.00           H  
HETATM  141  H75 UNL     1      -7.996   3.450  -1.306  1.00  0.00           H  
HETATM  142  H76 UNL     1      -9.726   3.853  -2.561  1.00  0.00           H  
HETATM  143  H77 UNL     1      -6.649   3.034  -4.040  1.00  0.00           H  
HETATM  144  H78 UNL     1      -6.582   4.897  -1.918  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   19   74
CONECT   10   11   12   75
CONECT   11   76
CONECT   12   13   14   77
CONECT   13   78
CONECT   14   15   18   79
CONECT   15   16   16   17
CONECT   17   80
CONECT   18   19
CONECT   19   20   81
CONECT   20   21
CONECT   21   22   49   82
CONECT   22   23   83   84
CONECT   23   24   85   86
CONECT   24   25   26   31
CONECT   25   87   88   89
CONECT   26   27   49   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   31   47
CONECT   30   95   96   97
CONECT   31   32   98
CONECT   32   33   99  100
CONECT   33   34   34  101
CONECT   34   35   47
CONECT   35   36   43  102
CONECT   36   37  103  104
CONECT   37   38   39   40
CONECT   38  105  106  107
CONECT   39  108  109  110
CONECT   40   41  111  112
CONECT   41   42   43  113
CONECT   42  114
CONECT   43   44   45
CONECT   44  115  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48
CONECT   48  122  123  124
CONECT   49   50   51
CONECT   50  125  126  127
CONECT   51   52  128  129
CONECT   52  130
CONECT   53   54
CONECT   54   55   57  131
CONECT   55   56  132  133
CONECT   56  134
CONECT   57   58   59  135
CONECT   58  136
CONECT   59   60  137
CONECT   60  138
CONECT   61   62   63  139
CONECT   62  140
CONECT   63   64   65  141
CONECT   64  142
CONECT   65   66  143
CONECT   66  144
END
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SMILES for HMDB0034649 (Soyasaponin I)

[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
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INCHI for HMDB0034649 (Soyasaponin I)

InChI=1S/C48H78O18/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/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3beta,22beta)-22,24-Dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acidChEBI
Soyasaponin 1ChEBI
Soyasaponin BBChEBI
(3b,22b)-22,24-Dihydroxyolean-12-en-3-yl a-L-rhamnopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-b-D-glucopyranosiduronateGenerator
(3b,22b)-22,24-Dihydroxyolean-12-en-3-yl a-L-rhamnopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-b-D-glucopyranosiduronic acidGenerator
(3beta,22beta)-22,24-Dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronateGenerator
(3Β,22β)-22,24-dihydroxyolean-12-en-3-yl α-L-rhamnopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronateGenerator
(3Β,22β)-22,24-dihydroxyolean-12-en-3-yl α-L-rhamnopyranosyl-(1->2)-β-D-galactopyranosyl-(1->2)-β-D-glucopyranosiduronic acidGenerator
(3beta,4beta,22beta)-22,23-Dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acidHMDB
(3Β,4β,22β)-22,23-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acidHMDB
Soyasaponin b-IHMDB
Soysaponin IHMDB
Chemical FormulaC48H78O18
Average Molecular Weight943.134
Monoisotopic Molecular Weight942.518815672
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Namesoyasaponin I
CAS Registry Number51330-27-9
SMILES
[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]2([H])O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C48H78O18/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/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChI KeyPTDAHAWQAGSZDD-IOVCITQVSA-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
  • Hydroxy acid
  • Pyran
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Acetal
  • Polyol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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 Point238 - 240 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.17ALOGPS
logP0.95ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area294.98 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity230.76 m³·mol⁻¹ChemAxon
Polarizability101.34 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
AllCCS[M+H]+302.532859911
AllCCS[M+H-H2O]+302.732859911
AllCCS[M+NH4]+302.232859911
AllCCS[M+Na]+302.232859911
AllCCS[M-H]-253.432859911
AllCCS[M+Na-2H]-259.732859911
AllCCS[M+HCOO]-266.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 6V, Positive-QTOFsplash10-0006-0000000009-27966c2d225e6580093e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 6V, Positive-QTOFsplash10-006x-0110910000-fef7ffd14abe8d385ea22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 6V, Positive-QTOFsplash10-0fi3-1971200000-45308370265e8c3cfead2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 6V, Positive-QTOFsplash10-0fg6-1981200000-a9b36fa24998b68fd6c42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 10V, Positive-QTOFsplash10-0006-0000812109-629367a39a884ae7b32c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 10V, Positive-QTOFsplash10-0006-0000000009-cc62b72d1b4e7355c8332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 10V, Positive-QTOFsplash10-0006-0000511109-a43a85e81c78d9b542a82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 50V, Positive-QTOFsplash10-0fml-1970200000-a2ef5e009067e11f2f9a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 30V, Positive-QTOFsplash10-006x-0100910000-a95a4a90a03397a27b742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 50V, Positive-QTOFsplash10-0fi3-1971200000-4ccb8aa7a26309a24e2a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 10V, Positive-QTOFsplash10-0006-0110922208-d0f47865ff0c17f947bc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 10V, Positive-QTOFsplash10-0006-0000000009-5963d868c0ea2320defe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 10V, Positive-QTOFsplash10-0006-0000000009-fb2991c1bf29a594451f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 30V, Positive-QTOFsplash10-006x-0110910000-b699e34f72ac9b94dd632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 6V, Positive-QTOFsplash10-0fml-1971200000-f544f5748262a7b4523d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 6V, Positive-QTOFsplash10-006x-0100910000-4d4edc1859b63bd995032021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 6V, Positive-QTOFsplash10-0006-0000511109-0b12c8ad7e5364340bcb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 6V, Positive-QTOFsplash10-0006-0000812109-c70257fa33f1c79c52392021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Soyasaponin I 50V, Positive-QTOFsplash10-0fg6-1981200000-795d1118bf989a6d6aaa2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin I 10V, Positive-QTOFsplash10-056u-0100906606-1f06b08646f7267ffc1b2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin I 20V, Positive-QTOFsplash10-05ox-0100904300-321d5f669f934dc435702017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin I 40V, Positive-QTOFsplash10-0a4l-0401903100-c2f7fda7f5eeecc4dd6b2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin I 10V, Negative-QTOFsplash10-07eu-3422907438-fa5ade969566a2a6c8f52017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin I 20V, Negative-QTOFsplash10-08i9-2802914301-75c4ffe80604fe0b9ea52017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin I 40V, Negative-QTOFsplash10-08i0-5901811000-07c532957bf4d9d3a0392017-06-28Wishart 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 IDNot Available
KNApSAcK IDC00003553
Chemspider ID108898
KEGG Compound IDC08983
BioCyc IDCPD-13255
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122097
PDB IDNot Available
ChEBI ID9211
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1844841
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 ]
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