Hmdb loader

Showing metabocard for Azukisaponin IV (HMDB0035269)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:13:29 UTC
Update Date2022-03-07 02:54:26 UTC
HMDB IDHMDB0035269
Secondary Accession Numbers
  • HMDB35269
Metabolite Identification
Common NameAzukisaponin IV
DescriptionAzukisaponin IV 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 Azukisaponin IV.
Structure
Data?1563862692
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035269 (Azukisaponin IV)


  Mrv0541 02241220342D          

 68 75  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0035269 (Azukisaponin IV)

HMDB0035269
     RDKit          3D
Azukisaponin IV
144151  0  0  0  0  0  0  0  0999 V2000
    2.3709    1.9571   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.8334   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    1.3545   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.3671   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -1.4427   -2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.5648   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -2.2472   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -3.1239    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -1.9017   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -2.4757    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3090    1.1661    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4700    0.7695    1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6754    0.9866    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3197    1.3169   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320    2.9388    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1763   -1.8407    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213   -1.9187   -0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1951   -0.7048    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -2.0535    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -2.2477    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.1879    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -1.4602    2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -0.2322   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.6907   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.5261   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.7690   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    2.3626   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    2.3484   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1633   -0.7660   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.0132   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3286   -1.1969   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -3.1520    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7115    0.7451    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    1.7393    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    2.5475    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208    0.5294    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5356    1.6917    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035269 (Azukisaponin IV)


  Mrv0541 02241220342D          

 68 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035269

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)

> <INCHI_KEY>
SDSUINASRZZKPO-UHFFFAOYSA-N

> <FORMULA>
C48H76O20

> <MOLECULAR_WEIGHT>
973.105

> <EXACT_MASS>
972.492994872

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
102.9565509928108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
-0.023213352333334936

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773419324899299

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285789948560288

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648688400147722

> <JCHEM_POLAR_SURFACE_AREA>
332.28

> <JCHEM_REFRACTIVITY>
232.5995000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035269 (Azukisaponin IV)

HMDB0035269
     RDKit          3D
Azukisaponin IV
144151  0  0  0  0  0  0  0  0999 V2000
    2.3709    1.9571   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.8334   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    1.3545   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.3671   -2.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -1.4427   -2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.5648   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -2.2472   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -3.1239    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -1.9017   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -2.4757    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -1.6428    1.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -1.4297    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -0.0999    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394   -0.0112    0.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3090    1.1661    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4700    0.7695    1.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4487    1.7138    2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6754    0.9866    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0982    0.0073    1.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8711    2.2834    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3197    1.3169   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320    2.9388    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9576    3.3444   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056    1.9492   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391    2.6640   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -1.6188   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -0.5467   -1.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -2.8673   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0954   -2.6322   -2.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -3.4697   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -4.2696   -1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -2.4367   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.5606    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.2965    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.3880    2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.1267    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.0969    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    1.2554    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.1182    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    0.4317    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.5077    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    1.1476   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    0.5408   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9373    0.5017   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337    0.3094   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0743    1.3048   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650    1.9797   -1.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5233    1.6042   -2.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6566    2.4538   -3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5583    2.2383   -4.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7537    1.8740   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6053    0.7877   -1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3623    1.9422   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4444    1.7348    0.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3040    0.8674    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8722   -0.2885   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6346   -0.5917    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635   -0.2977    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1763   -1.8407    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213   -1.9187   -0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2397   -3.0518    0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -0.7048    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -2.0535    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -2.2477    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.1879    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -1.4602    2.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -0.2322   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.6907   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.5261   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.7690   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    2.3626   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    2.3484   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128    1.4880   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.6932   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.7660   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.0132   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -2.4086   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.1969   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -3.1520    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4234   -2.1934    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842   -0.2235    2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115    0.7451    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    1.7393    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    2.5475    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208    0.5294    3.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5356    1.6917    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0543   -0.8597    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6255    3.0866    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6559    0.5890   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3435    3.8397    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7875    3.8864   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308    1.2354   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763    2.5395   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -1.6966   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518    0.2009   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   -3.6442   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -2.3157   -3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -4.2358    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   -3.7747   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -3.4562   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.9271   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -3.2601    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -3.1986   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.7531    2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -0.9719    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -2.4389    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6665    1.1718    2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52125  1  0
 53126  1  0
 54127  1  0
 55128  1  0
 56129  1  0
 58130  1  0
 58131  1  0
 58132  1  0
 61133  1  0
 62134  1  0
 63135  1  0
 63136  1  0
 64137  1  0
 64138  1  0
 66139  1  0
 66140  1  0
 66141  1  0
 67142  1  0
 68143  1  0
 68144  1  0
M  END
Download

PDB for HMDB0035269 (Azukisaponin IV)

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      -2.668  -3.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.000  -4.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.334  -3.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.666  -4.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.678  -5.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.334  -0.612   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.334  -2.152   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.666  -1.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.001  -2.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.001  -3.692   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.336  -4.462   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.667  -3.692   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.667  -2.152   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.002  -1.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.002   0.158   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -13.337   0.928   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -7.131  -7.087   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.657  -5.640   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.174  -5.373   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -12.002  -6.002   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.002  -4.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337  -3.692   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  -2.152   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.669  -1.382   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.001   2.468   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.001   0.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.333   0.158   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.668   0.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.000   0.158   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.000  -1.382   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.668  -2.152   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.668   2.468   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.668   0.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.333   0.158   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.333  -1.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.001  -2.152   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.333  -1.382   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.333  -2.922   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.669  -4.462   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.345   4.418   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.333   3.238   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.324   4.418   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.668  -2.152   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.668  -0.612   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.000   0.158   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -0.612   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.669   0.158   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.001  -0.612   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336   0.158   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.336   1.698   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.670   2.468   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.670   4.008   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.002   4.778   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.002   6.318   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.337   7.087   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.000  -2.922   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.335  -2.152   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.669  -2.922   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.001  -2.152   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.336  -2.922   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      12.002   0.158   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      12.002   1.698   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.337   2.468   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.337   4.008   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.669   4.778   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.669  -4.462   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.669   1.698   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.898  -3.487   0.000  0.00  0.00           C+0
CONECT    1    2   31                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   18                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   30                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    4   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   12   20   22                                                  
CONECT   22   21   23   39                                                  
CONECT   23   14   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   41                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30    7   29   31                                                  
CONECT   31    1   30   37   68                                             
CONECT   32   33   41                                                       
CONECT   33   32   34                                                       
CONECT   34   26   33   35   44                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   27   31   36   38                                             
CONECT   38   37                                                            
CONECT   39   22                                                            
CONECT   40   41                                                            
CONECT   41   25   32   40   42                                             
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   34   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   57                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   59                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   62                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   64                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   46   56   58                                                  
CONECT   58   57   59   66                                                  
CONECT   59   48   58   60                                                  
CONECT   60   59                                                            
CONECT   61   62                                                            
CONECT   62   51   61   63                                                  
CONECT   63   62   64   67                                                  
CONECT   64   53   63   65                                                  
CONECT   65   64                                                            
CONECT   66   58                                                            
CONECT   67   63                                                            
CONECT   68   31                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END
Download

3D PDB for HMDB0035269 (Azukisaponin IV)

COMPND    HMDB0035269
HETATM    1  C1  UNL     1       2.371   1.957  -2.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.943   0.833  -1.498  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.275   1.355  -1.018  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.112  -0.367  -2.308  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.100  -1.443  -2.350  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.422  -1.565  -0.976  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.376  -2.247  -0.128  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.197  -3.124   0.739  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.743  -1.902  -0.265  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.764  -2.476   0.498  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.521  -1.643   1.248  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.800  -1.430   0.859  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.359  -0.100   1.401  1.00  0.00           C  
HETATM   14  O4  UNL     1       8.639  -0.011   0.881  1.00  0.00           O  
HETATM   15  C11 UNL     1       9.309   1.166   1.290  1.00  0.00           C  
HETATM   16  O5  UNL     1      10.470   0.770   1.880  1.00  0.00           O  
HETATM   17  C12 UNL     1      11.449   1.714   2.051  1.00  0.00           C  
HETATM   18  C13 UNL     1      12.675   0.987   2.596  1.00  0.00           C  
HETATM   19  O6  UNL     1      13.098   0.007   1.700  1.00  0.00           O  
HETATM   20  C14 UNL     1      11.871   2.283   0.711  1.00  0.00           C  
HETATM   21  O7  UNL     1      12.320   1.317  -0.166  1.00  0.00           O  
HETATM   22  C15 UNL     1      10.632   2.939   0.115  1.00  0.00           C  
HETATM   23  O8  UNL     1      10.958   3.344  -1.187  1.00  0.00           O  
HETATM   24  C16 UNL     1       9.506   1.949  -0.009  1.00  0.00           C  
HETATM   25  O9  UNL     1       8.339   2.664  -0.267  1.00  0.00           O  
HETATM   26  C17 UNL     1       7.144  -1.619  -0.570  1.00  0.00           C  
HETATM   27  O10 UNL     1       6.810  -0.547  -1.401  1.00  0.00           O  
HETATM   28  C18 UNL     1       6.598  -2.867  -1.168  1.00  0.00           C  
HETATM   29  O11 UNL     1       6.095  -2.632  -2.459  1.00  0.00           O  
HETATM   30  C19 UNL     1       5.544  -3.470  -0.322  1.00  0.00           C  
HETATM   31  O12 UNL     1       4.668  -4.270  -1.096  1.00  0.00           O  
HETATM   32  C20 UNL     1       0.182  -2.437  -1.133  1.00  0.00           C  
HETATM   33  C21 UNL     1      -0.517  -2.561   0.164  1.00  0.00           C  
HETATM   34  C22 UNL     1      -0.897  -1.296   0.887  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.073  -1.388   2.216  1.00  0.00           C  
HETATM   36  C24 UNL     1      -0.257  -0.127   0.242  1.00  0.00           C  
HETATM   37  C25 UNL     1      -0.747   1.097   0.409  1.00  0.00           C  
HETATM   38  C26 UNL     1      -1.961   1.255   1.260  1.00  0.00           C  
HETATM   39  C27 UNL     1      -2.868   0.118   0.760  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.308   0.432   0.816  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.478   1.508   1.903  1.00  0.00           C  
HETATM   42  C30 UNL     1      -4.673   1.148  -0.484  1.00  0.00           C  
HETATM   43  C31 UNL     1      -5.830   0.541  -1.197  1.00  0.00           C  
HETATM   44  C32 UNL     1      -6.937   0.502  -0.207  1.00  0.00           C  
HETATM   45  O13 UNL     1      -8.134   0.309  -0.836  1.00  0.00           O  
HETATM   46  C33 UNL     1      -9.074   1.305  -0.643  1.00  0.00           C  
HETATM   47  O14 UNL     1      -9.365   1.980  -1.791  1.00  0.00           O  
HETATM   48  C34 UNL     1     -10.523   1.604  -2.428  1.00  0.00           C  
HETATM   49  C35 UNL     1     -10.657   2.454  -3.679  1.00  0.00           C  
HETATM   50  O15 UNL     1      -9.558   2.238  -4.508  1.00  0.00           O  
HETATM   51  C36 UNL     1     -11.754   1.874  -1.580  1.00  0.00           C  
HETATM   52  O16 UNL     1     -12.605   0.788  -1.727  1.00  0.00           O  
HETATM   53  C37 UNL     1     -11.362   1.942  -0.107  1.00  0.00           C  
HETATM   54  O17 UNL     1     -12.444   1.735   0.721  1.00  0.00           O  
HETATM   55  C38 UNL     1     -10.304   0.867   0.059  1.00  0.00           C  
HETATM   56  O18 UNL     1     -10.872  -0.289  -0.519  1.00  0.00           O  
HETATM   57  C39 UNL     1      -6.635  -0.592   0.785  1.00  0.00           C  
HETATM   58  C40 UNL     1      -7.564  -0.298   1.976  1.00  0.00           C  
HETATM   59  C41 UNL     1      -7.176  -1.841   0.192  1.00  0.00           C  
HETATM   60  O19 UNL     1      -7.621  -1.919  -0.990  1.00  0.00           O  
HETATM   61  O20 UNL     1      -7.240  -3.052   0.903  1.00  0.00           O  
HETATM   62  C42 UNL     1      -5.195  -0.705   1.178  1.00  0.00           C  
HETATM   63  C43 UNL     1      -4.692  -2.054   0.836  1.00  0.00           C  
HETATM   64  C44 UNL     1      -3.237  -2.248   0.580  1.00  0.00           C  
HETATM   65  C45 UNL     1      -2.356  -1.188   1.225  1.00  0.00           C  
HETATM   66  C46 UNL     1      -2.519  -1.460   2.701  1.00  0.00           C  
HETATM   67  C47 UNL     1       0.932  -0.232  -0.632  1.00  0.00           C  
HETATM   68  C48 UNL     1       2.070   0.691  -0.269  1.00  0.00           C  
HETATM   69  H1  UNL     1       1.617   1.526  -3.051  1.00  0.00           H  
HETATM   70  H2  UNL     1       1.993   2.769  -1.725  1.00  0.00           H  
HETATM   71  H3  UNL     1       3.207   2.363  -2.955  1.00  0.00           H  
HETATM   72  H4  UNL     1       4.115   2.348  -0.553  1.00  0.00           H  
HETATM   73  H5  UNL     1       5.013   1.488  -1.811  1.00  0.00           H  
HETATM   74  H6  UNL     1       4.675   0.693  -0.196  1.00  0.00           H  
HETATM   75  H7  UNL     1       4.163  -0.766  -2.123  1.00  0.00           H  
HETATM   76  H8  UNL     1       3.223  -0.013  -3.400  1.00  0.00           H  
HETATM   77  H9  UNL     1       2.602  -2.409  -2.590  1.00  0.00           H  
HETATM   78  H10 UNL     1       1.329  -1.197  -3.126  1.00  0.00           H  
HETATM   79  H11 UNL     1       4.218  -3.152   1.247  1.00  0.00           H  
HETATM   80  H12 UNL     1       7.423  -2.193   1.427  1.00  0.00           H  
HETATM   81  H13 UNL     1       7.384  -0.224   2.519  1.00  0.00           H  
HETATM   82  H14 UNL     1       6.711   0.745   1.174  1.00  0.00           H  
HETATM   83  H15 UNL     1       8.665   1.739   1.965  1.00  0.00           H  
HETATM   84  H16 UNL     1      11.184   2.548   2.717  1.00  0.00           H  
HETATM   85  H17 UNL     1      12.421   0.529   3.561  1.00  0.00           H  
HETATM   86  H18 UNL     1      13.536   1.692   2.743  1.00  0.00           H  
HETATM   87  H19 UNL     1      13.054  -0.860   2.144  1.00  0.00           H  
HETATM   88  H20 UNL     1      12.625   3.087   0.854  1.00  0.00           H  
HETATM   89  H21 UNL     1      11.656   0.589  -0.181  1.00  0.00           H  
HETATM   90  H22 UNL     1      10.344   3.840   0.670  1.00  0.00           H  
HETATM   91  H23 UNL     1      11.788   3.886  -1.138  1.00  0.00           H  
HETATM   92  H24 UNL     1       9.731   1.235  -0.802  1.00  0.00           H  
HETATM   93  H25 UNL     1       8.076   2.540  -1.201  1.00  0.00           H  
HETATM   94  H26 UNL     1       8.279  -1.697  -0.707  1.00  0.00           H  
HETATM   95  H27 UNL     1       7.452   0.201  -1.318  1.00  0.00           H  
HETATM   96  H28 UNL     1       7.409  -3.644  -1.294  1.00  0.00           H  
HETATM   97  H29 UNL     1       6.852  -2.316  -3.021  1.00  0.00           H  
HETATM   98  H30 UNL     1       6.043  -4.236   0.354  1.00  0.00           H  
HETATM   99  H31 UNL     1       4.467  -3.775  -1.922  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.467  -3.456  -1.480  1.00  0.00           H  
HETATM  101  H33 UNL     1      -0.412  -1.927  -1.924  1.00  0.00           H  
HETATM  102  H34 UNL     1       0.053  -3.260   0.813  1.00  0.00           H  
HETATM  103  H35 UNL     1      -1.429  -3.199  -0.058  1.00  0.00           H  
HETATM  104  H36 UNL     1      -0.476  -0.753   2.993  1.00  0.00           H  
HETATM  105  H37 UNL     1       0.960  -0.972   2.020  1.00  0.00           H  
HETATM  106  H38 UNL     1       0.137  -2.439   2.473  1.00  0.00           H  
HETATM  107  H39 UNL     1      -0.349   1.997  -0.015  1.00  0.00           H  
HETATM  108  H40 UNL     1      -1.666   1.172   2.293  1.00  0.00           H  
HETATM  109  H41 UNL     1      -2.507   2.189   1.006  1.00  0.00           H  
HETATM  110  H42 UNL     1      -2.610   0.069  -0.355  1.00  0.00           H  
HETATM  111  H43 UNL     1      -3.740   1.353   2.716  1.00  0.00           H  
HETATM  112  H44 UNL     1      -5.478   1.378   2.365  1.00  0.00           H  
HETATM  113  H45 UNL     1      -4.458   2.521   1.485  1.00  0.00           H  
HETATM  114  H46 UNL     1      -3.810   1.102  -1.218  1.00  0.00           H  
HETATM  115  H47 UNL     1      -4.863   2.222  -0.359  1.00  0.00           H  
HETATM  116  H48 UNL     1      -5.617  -0.421  -1.690  1.00  0.00           H  
HETATM  117  H49 UNL     1      -6.123   1.253  -2.002  1.00  0.00           H  
HETATM  118  H50 UNL     1      -6.896   1.461   0.378  1.00  0.00           H  
HETATM  119  H51 UNL     1      -8.543   2.051   0.026  1.00  0.00           H  
HETATM  120  H52 UNL     1     -10.521   0.552  -2.771  1.00  0.00           H  
HETATM  121  H53 UNL     1     -10.682   3.546  -3.414  1.00  0.00           H  
HETATM  122  H54 UNL     1     -11.580   2.264  -4.239  1.00  0.00           H  
HETATM  123  H55 UNL     1      -9.650   1.340  -4.942  1.00  0.00           H  
HETATM  124  H56 UNL     1     -12.282   2.777  -1.925  1.00  0.00           H  
HETATM  125  H57 UNL     1     -13.180   0.775  -0.899  1.00  0.00           H  
HETATM  126  H58 UNL     1     -10.874   2.927   0.049  1.00  0.00           H  
HETATM  127  H59 UNL     1     -12.310   2.338   1.519  1.00  0.00           H  
HETATM  128  H60 UNL     1     -10.166   0.727   1.155  1.00  0.00           H  
HETATM  129  H61 UNL     1     -11.433  -0.767   0.139  1.00  0.00           H  
HETATM  130  H62 UNL     1      -8.517  -0.840   1.914  1.00  0.00           H  
HETATM  131  H63 UNL     1      -7.847   0.786   2.009  1.00  0.00           H  
HETATM  132  H64 UNL     1      -7.062  -0.613   2.915  1.00  0.00           H  
HETATM  133  H65 UNL     1      -7.115  -3.943   0.483  1.00  0.00           H  
HETATM  134  H66 UNL     1      -5.260  -0.673   2.317  1.00  0.00           H  
HETATM  135  H67 UNL     1      -5.251  -2.401  -0.086  1.00  0.00           H  
HETATM  136  H68 UNL     1      -5.078  -2.772   1.626  1.00  0.00           H  
HETATM  137  H69 UNL     1      -2.984  -3.202   1.089  1.00  0.00           H  
HETATM  138  H70 UNL     1      -3.074  -2.213  -0.493  1.00  0.00           H  
HETATM  139  H71 UNL     1      -2.460  -0.609   3.359  1.00  0.00           H  
HETATM  140  H72 UNL     1      -1.778  -2.266   2.967  1.00  0.00           H  
HETATM  141  H73 UNL     1      -3.478  -2.008   2.947  1.00  0.00           H  
HETATM  142  H74 UNL     1       0.568   0.224  -1.626  1.00  0.00           H  
HETATM  143  H75 UNL     1       1.643   1.694  -0.090  1.00  0.00           H  
HETATM  144  H76 UNL     1       2.618   0.405   0.644  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    4   68
CONECT    3   72   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   32   67
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   30   79
CONECT   11   12
CONECT   12   13   26   80
CONECT   13   14   81   82
CONECT   14   15
CONECT   15   16   24   83
CONECT   16   17
CONECT   17   18   20   84
CONECT   18   19   85   86
CONECT   19   87
CONECT   20   21   22   88
CONECT   21   89
CONECT   22   23   24   90
CONECT   23   91
CONECT   24   25   92
CONECT   25   93
CONECT   26   27   28   94
CONECT   27   95
CONECT   28   29   30   96
CONECT   29   97
CONECT   30   31   98
CONECT   31   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35   36   65
CONECT   35  104  105  106
CONECT   36   37   37   67
CONECT   37   38  107
CONECT   38   39  108  109
CONECT   39   40   65  110
CONECT   40   41   42   62
CONECT   41  111  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44   45   57  118
CONECT   45   46
CONECT   46   47   55  119
CONECT   47   48
CONECT   48   49   51  120
CONECT   49   50  121  122
CONECT   50  123
CONECT   51   52   53  124
CONECT   52  125
CONECT   53   54   55  126
CONECT   54  127
CONECT   55   56  128
CONECT   56  129
CONECT   57   58   59   62
CONECT   58  130  131  132
CONECT   59   60   60   61
CONECT   61  133
CONECT   62   63  134
CONECT   63   64  135  136
CONECT   64   65  137  138
CONECT   65   66
CONECT   66  139  140  141
CONECT   67   68  142
CONECT   68  143  144
END
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SMILES for HMDB0035269 (Azukisaponin IV)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0035269 (Azukisaponin IV)

InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Hafnium boride (HFB2)HMDB
Tungsten borideHMDB
Tungsten boride (WB)HMDB
Tungsten monoborideHMDB
4,6a,6b,11,11,14b-Hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylateGenerator
Chemical FormulaC48H76O20
Average Molecular Weight973.105
Monoisotopic Molecular Weight972.492994872
IUPAC Name4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
Traditional Name4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
CAS Registry Number82793-04-2
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)
InChI KeySDSUINASRZZKPO-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
  • 15-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Oxacycle
  • Carbonyl group
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point235 - 237 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP1.05ALOGPS
logP-0.023ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area332.28 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity232.6 m³·mol⁻¹ChemAxon
Polarizability102.96 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]-335.28330932474
DeepCCS[M+Na]+309.30230932474
AllCCS[M+H]+300.232859911
AllCCS[M+H-H2O]+300.632859911
AllCCS[M+NH4]+299.932859911
AllCCS[M+Na]+299.732859911
AllCCS[M-H]-267.232859911
AllCCS[M+Na-2H]-273.332859911
AllCCS[M+HCOO]-280.132859911

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, 2022.6.06 minutes32390414
Predicted by Siyang on May 30, 202215.5335 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.02 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid215.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3089.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid161.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid182.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid202.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid472.2 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 Acid729.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)687.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1064.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid608.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1572.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid427.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid464.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate377.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA378.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water39.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 10V, Positive-QTOFsplash10-0bu4-0102409415-b3aa08f07306312a1ace2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 20V, Positive-QTOFsplash10-01p7-0201908621-85677eccc8009f29819c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 40V, Positive-QTOFsplash10-000i-0300903201-4d6f75c6c9b815e44f922016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 10V, Negative-QTOFsplash10-0fi0-1310036239-b68861a7fb6f9e1e96892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 20V, Negative-QTOFsplash10-0h6r-3902207647-641b184f02d2269abb5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 40V, Negative-QTOFsplash10-004i-9842477240-520f4dfa30e6afc275c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 10V, Positive-QTOFsplash10-022a-0100217539-2ca9b77f841b99e733212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 20V, Positive-QTOFsplash10-0002-0304209114-efbe5adc45e5697cec112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 40V, Positive-QTOFsplash10-0002-5201912163-1cc05689de30c8d666bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 10V, Negative-QTOFsplash10-00di-0102004029-c91b2edb9688828018592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 20V, Negative-QTOFsplash10-0aba-7100002298-4bd22c637bd417f1dc2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin IV 40V, Negative-QTOFsplash10-0a4i-9100004020-0eb06a2095deeb0de15b2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013930
KNApSAcK IDC00054181
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13035680
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1848711
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.