Hmdb loader

Showing metabocard for Soyasaponin II (HMDB0034650)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:32:45 UTC
Update Date2022-03-07 02:54:11 UTC
HMDB IDHMDB0034650
Secondary Accession Numbers
  • HMDB34650
Metabolite Identification
Common NameSoyasaponin II
DescriptionSoyasaponin II, also known as soyasaponin b-ii, 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 II.
Structure
Data?1601262238
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034650 (Soyasaponin II)


  Mrv1652309272006252D          

 70 77  0  0  0  0            999 V2000
 2497.7177 2496.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2500.5773 2497.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0034650 (Soyasaponin II)

HMDB0034650
     RDKit          3D
Soyasaponin II
140147  0  0  0  0  0  0  0  0999 V2000
    9.3547   -1.6376    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625   -0.1645    1.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4794    0.6032    0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    0.3872   -0.4264 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1755    0.9394   -0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797    0.0514   -1.6011 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9974   -0.1405   -1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8603    0.1155    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    1.1330    0.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6178    2.3976    1.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7236    3.4416    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4766    2.6529    4.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6966   -0.2555    0.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9312   -1.8339   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -0.6505   -3.5236 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3405   -1.1366   -4.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    0.2919   -3.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3423    0.1286   -3.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5166    1.0436   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1968    0.1720   -1.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5400    1.5366   -0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6336    2.0106   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    0.3422    0.7980 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7649    0.6889    1.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -1.9299    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915   -2.2753    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138   -1.8507    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109   -0.0537    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -0.6766   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969   -0.9526   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    0.5235   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    1.4659   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    2.5942    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    3.9248   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    3.1307    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.5792    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    0.7009    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    3.2169    3.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.1386    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.8968    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.5061    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    0.9295    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.9874    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    1.6713    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    2.0066   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034650 (Soyasaponin II)


  Mrv1652309272006252D          

 70 77  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034650

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)CO[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/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1

> <INCHI_KEY>
IBZLICPLPYSFNZ-IVWMTKFPSA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.108

> <EXACT_MASS>
912.508250987

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.4104194836902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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,5S)-4,5-dihydroxy-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>
2.52

> <JCHEM_LOGP>
1.5765711203333344

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.05800285389697

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3639410301541948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395296

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
224.7986

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
soyasaponin II

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034650 (Soyasaponin II)

HMDB0034650
     RDKit          3D
Soyasaponin II
140147  0  0  0  0  0  0  0  0999 V2000
    9.3547   -1.6376    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625   -0.1645    1.3735 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4794    0.6032    0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    0.3872   -0.4264 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1755    0.9394   -0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3797    0.0514   -1.6011 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9974   -0.1405   -1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8603    0.1155    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    1.1330    0.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6178    2.3976    1.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7236    3.4416    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.1831    2.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9180    1.1653    2.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    1.7542    3.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4766    2.6529    4.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    2.7190    5.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    3.4251    4.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.8258    2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.7730    1.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5220    0.8137    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -0.2555    0.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4970    0.2616    1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.1746    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.4497   -0.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6607    1.2577   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.9297   -0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9293   -1.7380   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -2.0217   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.7471   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4907   -0.1876   -2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    0.2471    0.0288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1976    1.4930    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191    1.3426   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744    0.1712   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7170    0.2038   -0.5712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5539    1.1077    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2219    0.5342    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406    0.3354    2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3061    1.5522    1.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9791   -0.7402    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0082   -1.6900    0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6676   -2.8679    0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3390   -1.1279   -0.7066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3946   -1.0082   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3776   -2.1782   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149   -2.3113   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -1.0422   -0.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1640   -1.1211    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -0.9924   -0.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4513   -2.4822    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -0.6547   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -1.3289   -2.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -1.4492   -1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -1.8339   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -0.6505   -3.5236 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3405   -1.1366   -4.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    0.2919   -3.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3423    0.1286   -3.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5166    1.0436   -1.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1968    0.1720   -1.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5400    1.5366   -0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6336    2.0106   -0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8664    0.3422    0.7980 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7649    0.6889    1.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -1.9299    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915   -2.2753    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138   -1.8507    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109   -0.0537    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -0.6766   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8969   -0.9526   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    0.5235   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    1.4659   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    2.5942    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    3.9248   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    3.1307    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    1.5792    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    0.7009    3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    3.2169    3.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794   -0.1386    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -0.8968    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.5061    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    0.9295    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.9874    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    1.6713    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    2.0066   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    1.9005   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    0.6857   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -1.4238    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.2963   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -2.7274   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7735   -2.5092   -1.9935 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 HMDB0034650 (Soyasaponin II)

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    4662.4064660.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4663.7364662.874   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4667.7444663.669   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4667.7444662.130   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4666.3954662.874   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    4667.7294666.738   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    4673.0674666.738   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    4670.3964662.118   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4671.7304661.346   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    4669.0634661.346   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4673.0674663.658   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0    4669.0634667.506   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0    4665.0664665.179   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0    4661.0774662.852   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4657.0844657.441   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4655.2274662.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4654.2374661.044   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0    4658.4134662.852   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0    4658.4134658.220   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0    4662.4064665.179   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0    4661.0774664.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4659.7444663.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4659.7444662.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4661.0774661.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4658.4134661.305   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4658.4134659.765   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4659.7474658.995   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4661.0814659.765   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4657.0844662.075   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4655.7504661.305   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4655.7504659.765   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4657.0844658.995   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4665.0664666.731   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    4663.7324665.961   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4666.3994664.421   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4666.3994665.961   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4663.7374664.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    4662.4034663.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4662.4034662.095   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    4663.7374661.325   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4665.0704662.095   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4665.0704663.635   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4670.3984666.736   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    4669.0644665.966   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0    4669.0644664.426   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0    4670.3984663.657   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    4671.7314664.426   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    4671.7314665.966   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0    4670.3984668.276   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0    4665.0604671.357   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0    4666.3964669.046   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0    4667.7314668.275   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0    4669.0654669.046   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    4669.0654670.587   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    4667.7314671.357   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4666.3964670.587   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0    4670.3994669.816   0.000  0.00  0.00           H+0
HETATM   58  O   UNK     0    4673.0664672.895   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0    4673.0684675.978   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0    4667.7324675.975   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0    4670.4014677.518   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0    4671.7324673.666   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    4670.3984672.897   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0    4669.0654673.666   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0    4669.0654675.206   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    4670.3984675.977   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    4671.7324675.206   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0    4670.3984671.357   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0    4667.7314672.898   0.000  0.00  0.00           O+0
HETATM   70  H   UNK     0    4671.7324672.127   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   53   43                                                       
CONECT   50   56                                                            
CONECT   51   56   52                                                       
CONECT   52   51   53                                                       
CONECT   53   54   49   52   57                                             
CONECT   54   53   55   68                                                  
CONECT   55   54   56   69                                                  
CONECT   56   51   55   50                                                  
CONECT   57   53                                                            
CONECT   58   62                                                            
CONECT   59   67                                                            
CONECT   60   65                                                            
CONECT   61   66                                                            
CONECT   62   63   67   58                                                  
CONECT   63   62   64   68   70                                             
CONECT   64   63   65                                                       
CONECT   65   66   60   64                                                  
CONECT   66   65   67   61                                                  
CONECT   67   62   66   59                                                  
CONECT   68   63   54                                                       
CONECT   69   55                                                            
CONECT   70   63                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END
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3D PDB for HMDB0034650 (Soyasaponin II)

COMPND    HMDB0034650
HETATM    1  C1  UNL     1       9.355  -1.638   1.090  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.563  -0.164   1.373  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.479   0.603   0.943  1.00  0.00           O  
HETATM    4  C3  UNL     1       8.338   0.387  -0.426  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.176   0.939  -0.950  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.380   0.051  -1.601  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.997  -0.141  -1.033  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.860   0.115   0.300  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.930   1.133   0.483  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.618   2.398   1.012  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.724   3.442   0.839  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.976   2.183   2.460  1.00  0.00           C  
HETATM   13  O5  UNL     1       5.918   1.165   2.592  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.690   1.754   3.167  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.477   2.653   4.303  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.335   2.719   5.213  1.00  0.00           O  
HETATM   17  O7  UNL     1       2.333   3.425   4.372  1.00  0.00           O  
HETATM   18  O8  UNL     1       2.611   1.826   2.285  1.00  0.00           O  
HETATM   19  C11 UNL     1       2.749   0.773   1.322  1.00  0.00           C  
HETATM   20  O9  UNL     1       1.522   0.814   0.634  1.00  0.00           O  
HETATM   21  C12 UNL     1       0.697  -0.255   0.924  1.00  0.00           C  
HETATM   22  C13 UNL     1      -0.497   0.262   1.731  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.311   1.175   0.874  1.00  0.00           C  
HETATM   24  C15 UNL     1      -1.953   0.450  -0.321  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.661   1.258  -1.523  1.00  0.00           C  
HETATM   26  C17 UNL     1      -1.342  -0.930  -0.332  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.929  -1.738  -1.428  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.384  -2.022  -1.048  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.144  -0.747  -0.816  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.491  -0.188  -2.178  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.397   0.247   0.029  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.198   1.493   0.213  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.619   1.343  -0.106  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.274   0.171  -0.242  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.717   0.204  -0.571  1.00  0.00           C  
HETATM   36  C27 UNL     1      -8.554   1.108   0.244  1.00  0.00           C  
HETATM   37  C28 UNL     1      -9.222   0.534   1.445  1.00  0.00           C  
HETATM   38  C29 UNL     1      -8.341   0.335   2.628  1.00  0.00           C  
HETATM   39  C30 UNL     1     -10.306   1.552   1.845  1.00  0.00           C  
HETATM   40  C31 UNL     1      -9.979  -0.740   1.149  1.00  0.00           C  
HETATM   41  C32 UNL     1      -9.008  -1.690   0.505  1.00  0.00           C  
HETATM   42  O10 UNL     1      -9.668  -2.868   0.076  1.00  0.00           O  
HETATM   43  C33 UNL     1      -8.339  -1.128  -0.707  1.00  0.00           C  
HETATM   44  C34 UNL     1      -9.395  -1.008  -1.837  1.00  0.00           C  
HETATM   45  C35 UNL     1      -7.378  -2.178  -1.215  1.00  0.00           C  
HETATM   46  C36 UNL     1      -6.115  -2.311  -0.449  1.00  0.00           C  
HETATM   47  C37 UNL     1      -5.449  -1.042  -0.051  1.00  0.00           C  
HETATM   48  C38 UNL     1      -5.164  -1.121   1.443  1.00  0.00           C  
HETATM   49  C39 UNL     1       0.144  -0.992  -0.239  1.00  0.00           C  
HETATM   50  C40 UNL     1       0.451  -2.482   0.033  1.00  0.00           C  
HETATM   51  C41 UNL     1       0.902  -0.655  -1.477  1.00  0.00           C  
HETATM   52  O11 UNL     1       0.418  -1.329  -2.618  1.00  0.00           O  
HETATM   53  O12 UNL     1       4.594  -1.449  -1.296  1.00  0.00           O  
HETATM   54  C42 UNL     1       4.931  -1.834  -2.594  1.00  0.00           C  
HETATM   55  C43 UNL     1       5.091  -0.651  -3.524  1.00  0.00           C  
HETATM   56  O13 UNL     1       5.340  -1.137  -4.796  1.00  0.00           O  
HETATM   57  C44 UNL     1       6.202   0.292  -3.081  1.00  0.00           C  
HETATM   58  O14 UNL     1       7.342   0.129  -3.825  1.00  0.00           O  
HETATM   59  C45 UNL     1       9.517   1.044  -1.109  1.00  0.00           C  
HETATM   60  O15 UNL     1      10.197   0.172  -1.941  1.00  0.00           O  
HETATM   61  C46 UNL     1      10.540   1.537  -0.076  1.00  0.00           C  
HETATM   62  O16 UNL     1      11.634   2.011  -0.755  1.00  0.00           O  
HETATM   63  C47 UNL     1      10.866   0.342   0.798  1.00  0.00           C  
HETATM   64  O17 UNL     1      11.765   0.689   1.813  1.00  0.00           O  
HETATM   65  H1  UNL     1       8.295  -1.930   1.154  1.00  0.00           H  
HETATM   66  H2  UNL     1       9.892  -2.275   1.832  1.00  0.00           H  
HETATM   67  H3  UNL     1       9.814  -1.851   0.109  1.00  0.00           H  
HETATM   68  H4  UNL     1       9.611  -0.054   2.481  1.00  0.00           H  
HETATM   69  H5  UNL     1       8.333  -0.677  -0.689  1.00  0.00           H  
HETATM   70  H6  UNL     1       6.897  -0.953  -1.533  1.00  0.00           H  
HETATM   71  H7  UNL     1       4.316   0.523  -1.636  1.00  0.00           H  
HETATM   72  H8  UNL     1       3.525   1.466  -0.520  1.00  0.00           H  
HETATM   73  H9  UNL     1       5.471   2.594   0.355  1.00  0.00           H  
HETATM   74  H10 UNL     1       3.839   3.925  -0.023  1.00  0.00           H  
HETATM   75  H11 UNL     1       5.344   3.131   2.866  1.00  0.00           H  
HETATM   76  H12 UNL     1       6.752   1.579   2.921  1.00  0.00           H  
HETATM   77  H13 UNL     1       3.766   0.701   3.504  1.00  0.00           H  
HETATM   78  H14 UNL     1       1.532   3.217   3.779  1.00  0.00           H  
HETATM   79  H15 UNL     1       2.879  -0.139   1.928  1.00  0.00           H  
HETATM   80  H16 UNL     1       1.262  -0.897   1.662  1.00  0.00           H  
HETATM   81  H17 UNL     1      -1.029  -0.506   2.279  1.00  0.00           H  
HETATM   82  H18 UNL     1      -0.028   0.929   2.513  1.00  0.00           H  
HETATM   83  H19 UNL     1      -0.617   1.987   0.517  1.00  0.00           H  
HETATM   84  H20 UNL     1      -2.063   1.671   1.501  1.00  0.00           H  
HETATM   85  H21 UNL     1      -2.424   2.007  -1.811  1.00  0.00           H  
HETATM   86  H22 UNL     1      -0.736   1.901  -1.378  1.00  0.00           H  
HETATM   87  H23 UNL     1      -1.443   0.686  -2.448  1.00  0.00           H  
HETATM   88  H24 UNL     1      -1.720  -1.424   0.619  1.00  0.00           H  
HETATM   89  H25 UNL     1      -1.885  -1.296  -2.440  1.00  0.00           H  
HETATM   90  H26 UNL     1      -1.422  -2.727  -1.476  1.00  0.00           H  
HETATM   91  H27 UNL     1      -3.444  -2.718  -0.202  1.00  0.00           H  
HETATM   92  H28 UNL     1      -3.773  -2.509  -1.993  1.00  0.00           H  
HETATM   93  H29 UNL     1      -5.514  -0.482  -2.495  1.00  0.00           H  
HETATM   94  H30 UNL     1      -4.492   0.918  -2.230  1.00  0.00           H  
HETATM   95  H31 UNL     1      -3.809  -0.642  -2.928  1.00  0.00           H  
HETATM   96  H32 UNL     1      -3.327  -0.219   1.061  1.00  0.00           H  
HETATM   97  H33 UNL     1      -4.138   1.854   1.261  1.00  0.00           H  
HETATM   98  H34 UNL     1      -3.816   2.351  -0.390  1.00  0.00           H  
HETATM   99  H35 UNL     1      -6.191   2.268  -0.245  1.00  0.00           H  
HETATM  100  H36 UNL     1      -7.729   0.657  -1.631  1.00  0.00           H  
HETATM  101  H37 UNL     1      -8.053   2.051   0.551  1.00  0.00           H  
HETATM  102  H38 UNL     1      -9.400   1.475  -0.415  1.00  0.00           H  
HETATM  103  H39 UNL     1      -7.430   0.989   2.588  1.00  0.00           H  
HETATM  104  H40 UNL     1      -8.885   0.653   3.543  1.00  0.00           H  
HETATM  105  H41 UNL     1      -8.054  -0.722   2.799  1.00  0.00           H  
HETATM  106  H42 UNL     1     -10.969   1.116   2.616  1.00  0.00           H  
HETATM  107  H43 UNL     1     -10.917   1.711   0.940  1.00  0.00           H  
HETATM  108  H44 UNL     1      -9.849   2.487   2.196  1.00  0.00           H  
HETATM  109  H45 UNL     1     -10.894  -0.591   0.575  1.00  0.00           H  
HETATM  110  H46 UNL     1     -10.242  -1.179   2.150  1.00  0.00           H  
HETATM  111  H47 UNL     1      -8.289  -2.018   1.247  1.00  0.00           H  
HETATM  112  H48 UNL     1      -9.999  -3.301   0.909  1.00  0.00           H  
HETATM  113  H49 UNL     1     -10.229  -0.377  -1.532  1.00  0.00           H  
HETATM  114  H50 UNL     1      -9.765  -2.014  -2.099  1.00  0.00           H  
HETATM  115  H51 UNL     1      -8.852  -0.599  -2.723  1.00  0.00           H  
HETATM  116  H52 UNL     1      -7.249  -2.106  -2.328  1.00  0.00           H  
HETATM  117  H53 UNL     1      -7.947  -3.155  -1.108  1.00  0.00           H  
HETATM  118  H54 UNL     1      -6.371  -2.931   0.468  1.00  0.00           H  
HETATM  119  H55 UNL     1      -5.459  -3.001  -1.021  1.00  0.00           H  
HETATM  120  H56 UNL     1      -5.151  -0.167   1.957  1.00  0.00           H  
HETATM  121  H57 UNL     1      -6.062  -1.659   1.878  1.00  0.00           H  
HETATM  122  H58 UNL     1      -4.334  -1.822   1.679  1.00  0.00           H  
HETATM  123  H59 UNL     1       0.553  -3.054  -0.901  1.00  0.00           H  
HETATM  124  H60 UNL     1       1.392  -2.567   0.598  1.00  0.00           H  
HETATM  125  H61 UNL     1      -0.353  -2.895   0.709  1.00  0.00           H  
HETATM  126  H62 UNL     1       1.097   0.398  -1.664  1.00  0.00           H  
HETATM  127  H63 UNL     1       1.921  -1.126  -1.334  1.00  0.00           H  
HETATM  128  H64 UNL     1       0.641  -0.793  -3.437  1.00  0.00           H  
HETATM  129  H65 UNL     1       4.073  -2.415  -2.989  1.00  0.00           H  
HETATM  130  H66 UNL     1       5.813  -2.505  -2.625  1.00  0.00           H  
HETATM  131  H67 UNL     1       4.107  -0.143  -3.554  1.00  0.00           H  
HETATM  132  H68 UNL     1       5.310  -2.127  -4.843  1.00  0.00           H  
HETATM  133  H69 UNL     1       5.770   1.331  -3.181  1.00  0.00           H  
HETATM  134  H70 UNL     1       7.496  -0.837  -3.957  1.00  0.00           H  
HETATM  135  H71 UNL     1       9.208   1.971  -1.661  1.00  0.00           H  
HETATM  136  H72 UNL     1      10.606   0.679  -2.692  1.00  0.00           H  
HETATM  137  H73 UNL     1      10.123   2.330   0.568  1.00  0.00           H  
HETATM  138  H74 UNL     1      11.931   2.898  -0.400  1.00  0.00           H  
HETATM  139  H75 UNL     1      11.360  -0.402   0.161  1.00  0.00           H  
HETATM  140  H76 UNL     1      12.596   1.061   1.451  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   63   68
CONECT    3    4
CONECT    4    5   59   69
CONECT    5    6
CONECT    6    7   57   70
CONECT    7    8   53   71
CONECT    8    9
CONECT    9   10   19   72
CONECT   10   11   12   73
CONECT   11   74
CONECT   12   13   14   75
CONECT   13   76
CONECT   14   15   18   77
CONECT   15   16   16   17
CONECT   17   78
CONECT   18   19
CONECT   19   20   79
CONECT   20   21
CONECT   21   22   49   80
CONECT   22   23   81   82
CONECT   23   24   83   84
CONECT   24   25   26   31
CONECT   25   85   86   87
CONECT   26   27   49   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   31   47
CONECT   30   93   94   95
CONECT   31   32   96
CONECT   32   33   97   98
CONECT   33   34   34   99
CONECT   34   35   47
CONECT   35   36   43  100
CONECT   36   37  101  102
CONECT   37   38   39   40
CONECT   38  103  104  105
CONECT   39  106  107  108
CONECT   40   41  109  110
CONECT   41   42   43  111
CONECT   42  112
CONECT   43   44   45
CONECT   44  113  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48
CONECT   48  120  121  122
CONECT   49   50   51
CONECT   50  123  124  125
CONECT   51   52  126  127
CONECT   52  128
CONECT   53   54
CONECT   54   55  129  130
CONECT   55   56   57  131
CONECT   56  132
CONECT   57   58  133
CONECT   58  134
CONECT   59   60   61  135
CONECT   60  136
CONECT   61   62   63  137
CONECT   62  138
CONECT   63   64  139
CONECT   64  140
END
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SMILES for HMDB0034650 (Soyasaponin II)

[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)CO[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 HMDB0034650 (Soyasaponin II)

InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3beta,4beta,22beta)-22,23-Dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-alpha-L-arabinopyranosyl-(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-α-L-arabinopyranosyl-(1→2)-β-D-glucopyranosiduronic acidHMDB
Soyasaponin b-IIHMDB
Soyasaponin BCHMDB
Soysaponin IIHMDB
Chemical FormulaC47H76O17
Average Molecular Weight913.108
Monoisotopic Molecular Weight912.508250987
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,5S)-4,5-dihydroxy-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 II
CAS Registry Number55319-36-3
SMILES
[H][C@@]1(O[C@@H]2[C@@H](O)[C@@H](O)CO[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/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1
InChI KeyIBZLICPLPYSFNZ-IVWMTKFPSA-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • 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 Point212 - 215 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.52ALOGPS
logP1.58ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area274.75 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity224.8 m³·mol⁻¹ChemAxon
Polarizability98.41 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]-311.70330932474
DeepCCS[M+Na]+285.52430932474
AllCCS[M+H]+298.332859911
AllCCS[M+H-H2O]+298.532859911
AllCCS[M+NH4]+298.232859911
AllCCS[M+Na]+298.132859911
AllCCS[M-H]-247.032859911
AllCCS[M+Na-2H]-253.132859911
AllCCS[M+HCOO]-259.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin II 10V, Negative-QTOFsplash10-0j4m-0100057595-bb4e11634331150ef9572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin II 20V, Negative-QTOFsplash10-0532-6630005292-afb66544b37ac6dbc8532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin II 40V, Negative-QTOFsplash10-001i-6900004220-0eef077861fbb854c96e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin II 10V, Positive-QTOFsplash10-03dj-0100100869-df3f929cc4e638107e732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin II 20V, Positive-QTOFsplash10-00kk-0311306901-1a4964657ad4010de59a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasaponin II 40V, Positive-QTOFsplash10-0c2j-2560241932-6852f90e3d635f5226452021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDC00040337
Chemspider ID391764
KEGG Compound IDC12081
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443614
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.