Hmdb loader

Showing metabocard for Kudzusaponin SA4 (HMDB0031353)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:30 UTC
Update Date2022-03-07 02:52:56 UTC
HMDB IDHMDB0031353
Secondary Accession Numbers
  • HMDB31353
Metabolite Identification
Common NameKudzusaponin SA4
DescriptionKudzusaponin SA4 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 small amount of articles have been published on Kudzusaponin SA4.
Structure
Data?1563862113
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031353 (Kudzusaponin SA4)


  Mrv0541 02241209202D          

 67 74  0  0  0  0            999 V2000
    0.6600   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9530   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1986    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -0.7288    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 HMDB0031353 (Kudzusaponin SA4)

HMDB0031353
     RDKit          3D
Kudzusaponin SA4
141148  0  0  0  0  0  0  0  0999 V2000
   -5.2425    1.8237    3.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    1.0721    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3783    0.6827    2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -0.1759    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.1203    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -0.6977    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.5349    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -2.3302    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -1.1590    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -1.1335    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.2208    2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -2.2489    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.9103   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.8843   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -0.6549   -1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8514   -2.4235   -1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0699   -4.2069   -2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -4.7251   -2.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798   -4.9851   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -2.0000   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -2.0523   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3392    1.4376    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811    2.0787    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261    2.3251    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7261    1.9789   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8136    1.8270    0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7981    0.9170    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8045    0.8186   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6819   -0.2224   -0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0142    1.6583   -2.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    0.2014   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513    0.0540   -2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    2.0514    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3336    2.8358    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8893    2.5655    3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    1.1056    3.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3810   -0.7045    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -2.4265    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -3.2260    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -1.4209   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031353 (Kudzusaponin SA4)


  Mrv0541 02241209202D          

 67 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0031353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)

> <INCHI_KEY>
RPEKPENNMFTVPA-UHFFFAOYSA-N

> <FORMULA>
C47H74O20

> <MOLECULAR_WEIGHT>
959.0785

> <EXACT_MASS>
958.477344808

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
101.58521709290349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
-0.06906045533333288

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5877559082227393

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.957326780714167

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731980846359378

> <JCHEM_POLAR_SURFACE_AREA>
332.28

> <JCHEM_REFRACTIVITY>
227.41720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031353 (Kudzusaponin SA4)

HMDB0031353
     RDKit          3D
Kudzusaponin SA4
141148  0  0  0  0  0  0  0  0999 V2000
   -5.2425    1.8237    3.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0468    1.0721    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3783    0.6827    2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -0.1759    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.1203    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -0.6977    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.5349    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -2.3302    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -1.1590    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -1.1335    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.2208    2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -2.2489    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.9103   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.8843   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -0.6549   -1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -1.1962   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -2.4235   -1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232   -2.8581   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699   -4.2069   -2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -4.7251   -2.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798   -4.9851   -2.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -2.0000   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -2.0523   -1.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4902   -0.5972   -2.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510   -0.5161   -3.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360   -0.2751   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952   -0.1769    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617    1.0148    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3392    1.4376    0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811    2.0787    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261    2.3251    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7261    1.9789   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3777    2.9578    1.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2867    1.0914    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3382    1.4464    2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    1.0930    2.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -0.0495    3.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071    1.3396    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768    2.7150    2.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717    0.3375   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.2860   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.0571    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    1.3900    0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    0.2391    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    1.0719   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    0.3474   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -0.7837   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.9676   -2.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.5978   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -1.5311   -2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.7663   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    0.8264   -1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428    0.2791   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -0.9736   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5923    1.3032   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8069    0.7283    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8950    1.2809   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8136    1.8270    0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7981    0.9170    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8045    0.8186   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6819   -0.2224   -0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0405    0.5696   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0142    1.6583   -2.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6167    0.2014   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513    0.0540   -2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1892    2.0514    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3336    2.8358    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    2.3477    2.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8893    2.5655    3.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    1.1056    3.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.4904    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8715   -0.1469    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0275    1.5762    2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.3246    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -0.9834    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130    1.2072    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -1.6013    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -2.7148    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -3.1428    0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.2692    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -0.7320    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -2.2863    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.7045    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -2.4265    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -3.2260    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -1.4209   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -2.8209   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -1.4083    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -1.5282    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -3.0302   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -5.5023   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620   -2.3694   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842   -2.8637   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984    0.0707   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -0.3077   -4.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.7417   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    1.7547   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6510    3.0401    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    3.8283    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4317    0.0947    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1545    1.0034    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0346    1.9190    3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2582    3.0547    1.2183 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 HMDB0031353 (Kudzusaponin SA4)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.232  -0.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.103  -1.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.435  -0.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.769  -1.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.779  -2.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.435   2.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.435   0.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.769   1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.104   0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.104  -0.590   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.436  -1.360   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.771  -0.590   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.771   0.950   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.103   1.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.438   0.950   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.773   1.720   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.760  -2.541   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.277  -2.271   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.771   4.030   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.103   3.260   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.438   4.030   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -10.773  -1.360   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.438  -0.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.103  -1.360   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.103  -2.900   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.438  -3.670   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.773  -2.900   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.105  -3.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.439  -2.900   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.774  -3.670   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.899   5.570   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.899   4.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.564   3.260   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.232   4.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.103   3.260   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.103   1.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.232   0.950   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.103  -5.981   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.438  -5.210   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.773  -5.981   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.105  -5.210   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.439  -5.981   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.564   0.180   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.564   1.720   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.899   0.950   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.233   1.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.233   3.260   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.566   2.490   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.222   7.521   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.233   6.340   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.243   7.521   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.900   6.340   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.566   5.570   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.566   4.030   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.900   3.260   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -10.773  -7.521   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.002  -0.385   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.159   3.260   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.929   1.928   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.467   1.928   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.234   3.260   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.467   4.587   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.929   4.587   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.159   0.593   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.234   0.593   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      14.774   3.260   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -13.439  -1.360   0.000  0.00  0.00           O+0
CONECT    1    2   37                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   17                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   36                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   14   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   15   22   24                                                  
CONECT   24   12   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30   67                                                  
CONECT   30   29                                                            
CONECT   31   32   50                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36    7   35   37                                                  
CONECT   37    1   36   44   57                                             
CONECT   38   39                                                            
CONECT   39   26   38   40                                                  
CONECT   40   39   41   56                                                  
CONECT   41   28   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   33   37   43   45                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   32   46   48   54                                             
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   31   49   51   53                                             
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   50   52   54                                                  
CONECT   54   47   53   55                                                  
CONECT   55   54   58                                                       
CONECT   56   40                                                            
CONECT   57   37                                                            
CONECT   58   55   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   58   62                                                       
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   61                                                            
CONECT   67   29                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
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3D PDB for HMDB0031353 (Kudzusaponin SA4)

COMPND    HMDB0031353
HETATM    1  C1  UNL     1      -5.242   1.824   3.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.047   1.072   2.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.378   0.683   2.783  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.254  -0.176   1.769  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.574   0.120   0.473  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.358  -0.698   0.179  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.860  -1.535   1.117  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.598  -2.330   0.766  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.766  -1.159   0.211  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.645  -1.134   0.584  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.534  -1.221   2.151  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.551  -2.249   0.224  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.501  -1.910  -0.903  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.458  -0.884  -0.298  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.514  -0.655  -1.163  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.735  -1.196  -0.696  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.851  -2.424  -1.403  1.00  0.00           O  
HETATM   18  C16 UNL     1       7.123  -2.858  -1.537  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.070  -4.207  -2.174  1.00  0.00           C  
HETATM   20  O3  UNL     1       5.947  -4.725  -2.512  1.00  0.00           O  
HETATM   21  O4  UNL     1       8.180  -4.985  -2.444  1.00  0.00           O  
HETATM   22  C18 UNL     1       8.025  -2.000  -2.349  1.00  0.00           C  
HETATM   23  O5  UNL     1       9.350  -2.052  -1.905  1.00  0.00           O  
HETATM   24  C19 UNL     1       7.490  -0.597  -2.356  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.551  -0.516  -3.386  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.836  -0.275  -1.014  1.00  0.00           C  
HETATM   27  O7  UNL     1       7.695  -0.177   0.016  1.00  0.00           O  
HETATM   28  C21 UNL     1       8.062   1.015   0.532  1.00  0.00           C  
HETATM   29  O8  UNL     1       9.339   1.438   0.069  1.00  0.00           O  
HETATM   30  C22 UNL     1      10.081   2.079   1.025  1.00  0.00           C  
HETATM   31  C23 UNL     1      11.426   2.325   0.434  1.00  0.00           C  
HETATM   32  O9  UNL     1      11.726   1.979  -0.737  1.00  0.00           O  
HETATM   33  O10 UNL     1      12.378   2.958   1.208  1.00  0.00           O  
HETATM   34  C24 UNL     1      10.287   1.091   2.165  1.00  0.00           C  
HETATM   35  O11 UNL     1      11.338   1.446   2.973  1.00  0.00           O  
HETATM   36  C25 UNL     1       8.937   1.093   2.900  1.00  0.00           C  
HETATM   37  O12 UNL     1       8.770  -0.049   3.678  1.00  0.00           O  
HETATM   38  C26 UNL     1       7.807   1.340   1.941  1.00  0.00           C  
HETATM   39  O13 UNL     1       7.477   2.715   2.128  1.00  0.00           O  
HETATM   40  C27 UNL     1       2.672   0.337  -0.015  1.00  0.00           C  
HETATM   41  C28 UNL     1       2.974   1.286  -1.204  1.00  0.00           C  
HETATM   42  C29 UNL     1       3.412   1.057   1.150  1.00  0.00           C  
HETATM   43  O14 UNL     1       4.697   1.390   0.774  1.00  0.00           O  
HETATM   44  C30 UNL     1       1.221   0.239   0.262  1.00  0.00           C  
HETATM   45  C31 UNL     1       0.345   1.072  -0.624  1.00  0.00           C  
HETATM   46  C32 UNL     1      -0.468   0.347  -1.648  1.00  0.00           C  
HETATM   47  C33 UNL     1      -1.280  -0.784  -1.148  1.00  0.00           C  
HETATM   48  C34 UNL     1      -0.957  -1.968  -2.088  1.00  0.00           C  
HETATM   49  C35 UNL     1      -2.763  -0.598  -1.178  1.00  0.00           C  
HETATM   50  C36 UNL     1      -3.345  -1.531  -2.217  1.00  0.00           C  
HETATM   51  C37 UNL     1      -3.244   0.766  -1.671  1.00  0.00           C  
HETATM   52  C38 UNL     1      -4.745   0.826  -1.806  1.00  0.00           C  
HETATM   53  C39 UNL     1      -5.543   0.279  -0.650  1.00  0.00           C  
HETATM   54  C40 UNL     1      -6.327  -0.974  -0.920  1.00  0.00           C  
HETATM   55  C41 UNL     1      -6.592   1.303  -0.218  1.00  0.00           C  
HETATM   56  O15 UNL     1      -7.807   0.728   0.104  1.00  0.00           O  
HETATM   57  C42 UNL     1      -8.895   1.281  -0.551  1.00  0.00           C  
HETATM   58  O16 UNL     1      -9.814   1.827   0.351  1.00  0.00           O  
HETATM   59  C43 UNL     1     -10.798   0.917   0.715  1.00  0.00           C  
HETATM   60  C44 UNL     1     -11.805   0.819  -0.408  1.00  0.00           C  
HETATM   61  O17 UNL     1     -12.682  -0.222  -0.187  1.00  0.00           O  
HETATM   62  C45 UNL     1     -11.040   0.570  -1.669  1.00  0.00           C  
HETATM   63  O18 UNL     1     -11.014   1.658  -2.530  1.00  0.00           O  
HETATM   64  C46 UNL     1      -9.617   0.201  -1.307  1.00  0.00           C  
HETATM   65  O19 UNL     1      -8.951   0.054  -2.547  1.00  0.00           O  
HETATM   66  C47 UNL     1      -6.189   2.051   1.041  1.00  0.00           C  
HETATM   67  O20 UNL     1      -7.334   2.836   1.353  1.00  0.00           O  
HETATM   68  H1  UNL     1      -4.433   2.348   2.681  1.00  0.00           H  
HETATM   69  H2  UNL     1      -5.889   2.565   3.710  1.00  0.00           H  
HETATM   70  H3  UNL     1      -4.778   1.106   3.967  1.00  0.00           H  
HETATM   71  H4  UNL     1      -7.228   0.490   3.887  1.00  0.00           H  
HETATM   72  H5  UNL     1      -7.872  -0.147   2.280  1.00  0.00           H  
HETATM   73  H6  UNL     1      -8.027   1.576   2.742  1.00  0.00           H  
HETATM   74  H7  UNL     1      -4.564  -0.325   2.594  1.00  0.00           H  
HETATM   75  H8  UNL     1      -6.026  -0.983   1.674  1.00  0.00           H  
HETATM   76  H9  UNL     1      -4.213   1.207   0.612  1.00  0.00           H  
HETATM   77  H10 UNL     1      -3.366  -1.601   2.029  1.00  0.00           H  
HETATM   78  H11 UNL     1      -1.148  -2.715   1.692  1.00  0.00           H  
HETATM   79  H12 UNL     1      -1.759  -3.143   0.096  1.00  0.00           H  
HETATM   80  H13 UNL     1      -1.185  -0.269   0.833  1.00  0.00           H  
HETATM   81  H14 UNL     1      -0.371  -0.732   2.487  1.00  0.00           H  
HETATM   82  H15 UNL     1       0.655  -2.286   2.394  1.00  0.00           H  
HETATM   83  H16 UNL     1       1.381  -0.705   2.618  1.00  0.00           H  
HETATM   84  H17 UNL     1       2.272  -2.427   1.106  1.00  0.00           H  
HETATM   85  H18 UNL     1       1.156  -3.226   0.039  1.00  0.00           H  
HETATM   86  H19 UNL     1       2.051  -1.421  -1.763  1.00  0.00           H  
HETATM   87  H20 UNL     1       2.994  -2.821  -1.222  1.00  0.00           H  
HETATM   88  H21 UNL     1       3.896  -1.408   0.580  1.00  0.00           H  
HETATM   89  H22 UNL     1       5.562  -1.528   0.329  1.00  0.00           H  
HETATM   90  H23 UNL     1       7.639  -3.030  -0.547  1.00  0.00           H  
HETATM   91  H24 UNL     1       8.679  -5.502  -1.756  1.00  0.00           H  
HETATM   92  H25 UNL     1       7.962  -2.369  -3.418  1.00  0.00           H  
HETATM   93  H26 UNL     1       9.384  -2.864  -1.312  1.00  0.00           H  
HETATM   94  H27 UNL     1       8.298   0.071  -2.615  1.00  0.00           H  
HETATM   95  H28 UNL     1       6.961  -0.308  -4.260  1.00  0.00           H  
HETATM   96  H29 UNL     1       6.443   0.742  -1.208  1.00  0.00           H  
HETATM   97  H30 UNL     1       7.431   1.755  -0.072  1.00  0.00           H  
HETATM   98  H31 UNL     1       9.651   3.040   1.358  1.00  0.00           H  
HETATM   99  H32 UNL     1      12.751   3.828   0.817  1.00  0.00           H  
HETATM  100  H33 UNL     1      10.432   0.095   1.730  1.00  0.00           H  
HETATM  101  H34 UNL     1      12.154   1.003   2.662  1.00  0.00           H  
HETATM  102  H35 UNL     1       9.035   1.919   3.641  1.00  0.00           H  
HETATM  103  H36 UNL     1       9.643  -0.551   3.612  1.00  0.00           H  
HETATM  104  H37 UNL     1       6.929   0.789   2.324  1.00  0.00           H  
HETATM  105  H38 UNL     1       7.258   3.055   1.218  1.00  0.00           H  
HETATM  106  H39 UNL     1       4.096   1.190  -1.342  1.00  0.00           H  
HETATM  107  H40 UNL     1       2.844   2.341  -0.931  1.00  0.00           H  
HETATM  108  H41 UNL     1       2.545   0.944  -2.137  1.00  0.00           H  
HETATM  109  H42 UNL     1       3.387   0.426   2.066  1.00  0.00           H  
HETATM  110  H43 UNL     1       2.887   1.997   1.417  1.00  0.00           H  
HETATM  111  H44 UNL     1       4.956   2.181   1.331  1.00  0.00           H  
HETATM  112  H45 UNL     1       1.119   0.778   1.283  1.00  0.00           H  
HETATM  113  H46 UNL     1       0.956   1.793  -1.203  1.00  0.00           H  
HETATM  114  H47 UNL     1      -0.331   1.763  -0.028  1.00  0.00           H  
HETATM  115  H48 UNL     1       0.258   0.020  -2.444  1.00  0.00           H  
HETATM  116  H49 UNL     1      -1.072   1.124  -2.159  1.00  0.00           H  
HETATM  117  H50 UNL     1      -0.062  -2.534  -1.756  1.00  0.00           H  
HETATM  118  H51 UNL     1      -0.764  -1.626  -3.127  1.00  0.00           H  
HETATM  119  H52 UNL     1      -1.708  -2.746  -2.111  1.00  0.00           H  
HETATM  120  H53 UNL     1      -3.634  -2.512  -1.879  1.00  0.00           H  
HETATM  121  H54 UNL     1      -4.289  -1.122  -2.699  1.00  0.00           H  
HETATM  122  H55 UNL     1      -2.680  -1.471  -3.115  1.00  0.00           H  
HETATM  123  H56 UNL     1      -2.819   1.603  -1.125  1.00  0.00           H  
HETATM  124  H57 UNL     1      -2.905   0.814  -2.757  1.00  0.00           H  
HETATM  125  H58 UNL     1      -5.146   0.610  -2.801  1.00  0.00           H  
HETATM  126  H59 UNL     1      -4.942   1.962  -1.731  1.00  0.00           H  
HETATM  127  H60 UNL     1      -5.664  -1.855  -0.621  1.00  0.00           H  
HETATM  128  H61 UNL     1      -7.248  -0.994  -0.307  1.00  0.00           H  
HETATM  129  H62 UNL     1      -6.588  -1.173  -1.950  1.00  0.00           H  
HETATM  130  H63 UNL     1      -6.746   2.078  -1.011  1.00  0.00           H  
HETATM  131  H64 UNL     1      -8.643   2.092  -1.252  1.00  0.00           H  
HETATM  132  H65 UNL     1     -11.321   1.351   1.596  1.00  0.00           H  
HETATM  133  H66 UNL     1     -10.420  -0.064   1.031  1.00  0.00           H  
HETATM  134  H67 UNL     1     -12.316   1.799  -0.523  1.00  0.00           H  
HETATM  135  H68 UNL     1     -12.160  -0.991   0.150  1.00  0.00           H  
HETATM  136  H69 UNL     1     -11.451  -0.280  -2.239  1.00  0.00           H  
HETATM  137  H70 UNL     1     -11.962   1.773  -2.844  1.00  0.00           H  
HETATM  138  H71 UNL     1      -9.570  -0.800  -0.822  1.00  0.00           H  
HETATM  139  H72 UNL     1      -9.226  -0.815  -2.976  1.00  0.00           H  
HETATM  140  H73 UNL     1      -5.394   2.773   0.916  1.00  0.00           H  
HETATM  141  H74 UNL     1      -7.462   3.409   0.554  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   66
CONECT    3   71   72   73
CONECT    4    5   74   75
CONECT    5    6   53   76
CONECT    6    7    7   49
CONECT    7    8   77
CONECT    8    9   78   79
CONECT    9   10   47   80
CONECT   10   11   12   44
CONECT   11   81   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   40   88
CONECT   15   16
CONECT   16   17   26   89
CONECT   17   18
CONECT   18   19   22   90
CONECT   19   20   20   21
CONECT   21   91
CONECT   22   23   24   92
CONECT   23   93
CONECT   24   25   26   94
CONECT   25   95
CONECT   26   27   96
CONECT   27   28
CONECT   28   29   38   97
CONECT   29   30
CONECT   30   31   34   98
CONECT   31   32   32   33
CONECT   33   99
CONECT   34   35   36  100
CONECT   35  101
CONECT   36   37   38  102
CONECT   37  103
CONECT   38   39  104
CONECT   39  105
CONECT   40   41   42   44
CONECT   41  106  107  108
CONECT   42   43  109  110
CONECT   43  111
CONECT   44   45  112
CONECT   45   46  113  114
CONECT   46   47  115  116
CONECT   47   48   49
CONECT   48  117  118  119
CONECT   49   50   51
CONECT   50  120  121  122
CONECT   51   52  123  124
CONECT   52   53  125  126
CONECT   53   54   55
CONECT   54  127  128  129
CONECT   55   56   66  130
CONECT   56   57
CONECT   57   58   64  131
CONECT   58   59
CONECT   59   60  132  133
CONECT   60   61   62  134
CONECT   61  135
CONECT   62   63   64  136
CONECT   63  137
CONECT   64   65  138
CONECT   65  139
CONECT   66   67  140
CONECT   67  141
END
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SMILES for HMDB0031353 (Kudzusaponin SA4)

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O
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INCHI for HMDB0031353 (Kudzusaponin SA4)

InChI=1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-[(6-Carboxy-4,5-dihydroxy-2-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC47H74O20
Average Molecular Weight959.0785
Monoisotopic Molecular Weight958.477344808
IUPAC Name5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number179910-78-2
SMILES
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O
InChI Identifier
InChI=1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)
InChI KeyRPEKPENNMFTVPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP1.49ALOGPS
logP-0.069ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.96ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area332.28 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity227.42 m³·mol⁻¹ChemAxon
Polarizability101.59 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+H]+285.16430932474
DeepCCS[M-H]-283.33930932474
DeepCCS[M-2H]-317.29230932474
DeepCCS[M+Na]+291.06830932474
AllCCS[M+H]+300.632859911
AllCCS[M+H-H2O]+300.932859911
AllCCS[M+NH4]+300.332859911
AllCCS[M+Na]+300.232859911
AllCCS[M-H]-265.132859911
AllCCS[M+Na-2H]-271.332859911
AllCCS[M+HCOO]-278.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.21 minutes32390414
Predicted by Siyang on May 30, 202215.5024 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.52 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid198.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3176.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid162.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid166.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid200.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid471.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid754.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)595.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1053.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid612.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1738.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid434.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid451.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate345.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA357.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water52.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 10V, Positive-QTOFsplash10-0ap3-0200355869-c9a3e9eb8886723a2ed02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 20V, Positive-QTOFsplash10-0abi-0300859641-c06d6f7771caef1ee0fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 40V, Positive-QTOFsplash10-00fs-1400819120-6c1c6ebc0536940080cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 10V, Negative-QTOFsplash10-06ri-2600022559-0e1b6498cde6163820292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 20V, Negative-QTOFsplash10-06sd-0900135542-dca0fb91242546d82daf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 40V, Negative-QTOFsplash10-0597-4900305300-ef4ce63bf2bc7ea468852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 10V, Positive-QTOFsplash10-0a4i-0000010009-b6d0511a854f4e9cf7792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 20V, Positive-QTOFsplash10-0a4r-0600911114-9dcbc875c6c8cb977bdb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 40V, Positive-QTOFsplash10-01bi-1910110011-d08a49b027cafaa995fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 10V, Negative-QTOFsplash10-0a4r-0000000029-2fe20cd6a56d514d02742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 20V, Negative-QTOFsplash10-0a4i-9400000033-c54ac921775e6d84bcc72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kudzusaponin SA4 40V, Negative-QTOFsplash10-0abc-9300000080-03506a45edba85f6f5752021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB003419
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85221187
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.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215