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Showing metabocard for Azukisaponin VI (HMDB0038623)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:24 UTC
Update Date2022-03-07 02:55:51 UTC
HMDB IDHMDB0038623
Secondary Accession Numbers
  • HMDB38623
Metabolite Identification
Common NameAzukisaponin VI
DescriptionAzukisaponin VI belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on Azukisaponin VI.
Structure
Data?1563863229
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038623 (Azukisaponin VI)


  Mrv0541 02241211242D          

 79 87  0  0  0  0            999 V2000
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    5.7158    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0038623 (Azukisaponin VI)

HMDB0038623
     RDKit          3D
Azukisaponin VI
165173  0  0  0  0  0  0  0  0999 V2000
    3.6830   -1.7430   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -0.5986   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -1.3076    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -1.4289    1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -1.8465    0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -2.5210    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440   -1.8477    0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527   -2.3202    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255   -1.5332    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4863   -1.4202    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1687    2.5608   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5553    2.5449   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9783   -3.6388    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038623 (Azukisaponin VI)


  Mrv0541 02241211242D          

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   -1.7463    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    2.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    5.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    4.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    5.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    3.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    5.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -3.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008   -2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038623

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)31(59)25(19-56)74-45/h7,23-42,44-47,55-68H,8-21H2,1-6H3,(H,69,70)

> <INCHI_KEY>
YRJVEPWBEBAMTP-UHFFFAOYSA-N

> <FORMULA>
C54H86O25

> <MOLECULAR_WEIGHT>
1135.2456

> <EXACT_MASS>
1134.545818302

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
117.85153215551895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[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-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-1.946238215666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.804897196489076

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3639410294592955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790257301747813

> <JCHEM_POLAR_SURFACE_AREA>
411.4300000000001

> <JCHEM_REFRACTIVITY>
264.93770000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[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-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038623 (Azukisaponin VI)

HMDB0038623
     RDKit          3D
Azukisaponin VI
165173  0  0  0  0  0  0  0  0999 V2000
    3.6830   -1.7430   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -0.5986   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158   -1.3076    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -1.4289    1.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -1.8465    0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -2.5210    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440   -1.8477    0.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527   -2.3202    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255   -1.5332    2.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4863   -1.4202    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292   -0.7534    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1183    0.3599    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6742    1.1659   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687    2.5608   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5553    2.5449   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    0.5448   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4311    1.2167   -2.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5875   -0.9212   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8615   -1.0273   -0.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5317   -1.5846   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0801   -2.8217   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731   -3.8035    2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597   -4.5187    3.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154   -4.3888    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -5.7825    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804   -3.8922    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210   -3.7775   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    0.3067   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    1.6834   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    1.9019   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    3.4408   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.4995   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.9578   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.0035   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -0.4010   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    1.5456    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    2.2132    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    2.5244    1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.7672    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.9195    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    1.9846    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    3.0757    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056    3.0279    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775    1.7354    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0636    1.7262    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0839    1.9084    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6037    3.1808    0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7678    3.2295    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6913    2.8283   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7765    2.8567   -1.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5024    2.4531   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8992    2.5657    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8439    2.1061   -0.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260    1.4924    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3597    0.4757    1.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    0.8675    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4557    0.0441    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5421   -1.3241    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8259   -1.7649    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2497   -2.7839   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1640   -2.3465   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5543   -1.4825   -2.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2664   -3.8088   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9990   -3.7243   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9783   -3.6388    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9938   -4.5187   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5619   -2.1876   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4330   -1.9966   -1.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    0.5057    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   -0.1846   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1267   -0.5205    1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -1.6615    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.6897    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.8454   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.2172   -1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    1.8045   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    3.2044   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    1.3435    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.0240    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -2.5923   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -2.1287   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -1.3743   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -2.5499    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -2.2205    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0333   -0.5044    2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338   -1.9398    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050   -0.3655    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645    1.1160   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7776    2.8867    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8523    3.2551   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8998    3.2727    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5465    0.6402   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2310    0.6475   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5875   -1.4061   -2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0221   -2.0104   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6321   -1.7847   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8933   -3.5049   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785   -3.8844    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269   -4.8171    3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   -4.2932   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5883   -6.1970    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -4.5986    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255   -2.9252   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -0.1767   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    0.3767   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    2.0744   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    2.3226   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    3.6604   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6689    3.8614   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0038623 (Azukisaponin VI)

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       9.337  -0.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.003  -1.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.828   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   3.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.482   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.337   0.712   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -0.058   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.669  -0.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.669  -1.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -1.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.138   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.332  -3.908   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -3.138   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -3.908   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -5.448   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.333  -6.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.333  -7.758   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -8.528   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667  -1.598   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001  -0.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   0.712   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.333   1.482   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -0.828   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.333  -1.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.333  -3.138   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668  -3.908   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.335  -8.528   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.000  -7.758   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  -8.528   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668 -10.068   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.325  -5.088   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -3.908   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.669  -3.138   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -3.910   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.336  -3.140   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.336  -1.598   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.368   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.344  -5.088   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.870  -6.536   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -0.828   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001   0.710   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.336   1.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   0.712   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.003   1.482   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.003   3.022   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.337   3.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.326   4.970   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.873   6.418   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.347   4.970   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.830   4.703   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.839   5.884   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.368   7.329   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.882   7.598   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.322   5.615   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.334   6.795   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.817   6.528   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.827   7.706   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.690   7.439   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.679   8.620   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.152  10.068   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.217   5.992   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.734   5.725   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.260   4.277   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.777   4.010   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.869   9.421   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.860   8.243   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.377   8.510   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.903   9.957   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.239   6.639   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -3.722   6.905   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.196   8.353   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.186   9.531   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -2.667   1.482   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -6.668  -5.448   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -8.000  -6.218   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -9.335  -5.448   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -10.669  -6.218   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       7.438  -2.162   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2   37   44   79                                             
CONECT    4    5   47                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   45                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   34   41                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   75                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   74                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   21   24   26                                                  
CONECT   26   15   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   76                                                  
CONECT   30   18   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   12   32   34   39                                             
CONECT   34    9   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37    3   36   38   41                                             
CONECT   38   37                                                            
CONECT   39   33   40                                                       
CONECT   40   39                                                            
CONECT   41    9   37   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44    3   43   45                                                  
CONECT   45    6   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47    4   46   48   50                                             
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   47   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54   68                                                  
CONECT   54   53                                                            
CONECT   55   52   56                                                       
CONECT   56   55   57   67                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61   72                                                  
CONECT   61   60                                                            
CONECT   62   59   63                                                       
CONECT   63   62   64   71                                                  
CONECT   64   63   65                                                       
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67   56   66   68                                                  
CONECT   68   53   67   69                                                  
CONECT   69   68                                                            
CONECT   70   71                                                            
CONECT   71   63   70   72                                                  
CONECT   72   60   71   73                                                  
CONECT   73   72                                                            
CONECT   74   22                                                            
CONECT   75   17   76                                                       
CONECT   76   29   75   77                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79    3                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END
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3D PDB for HMDB0038623 (Azukisaponin VI)

COMPND    HMDB0038623
HETATM    1  C1  UNL     1       3.683  -1.743  -1.200  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.310  -0.599  -0.379  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.316  -1.308   0.493  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.073  -1.429   1.745  1.00  0.00           O  
HETATM    5  O2  UNL     1       6.491  -1.846   0.046  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.421  -2.521   0.861  1.00  0.00           C  
HETATM    7  O3  UNL     1       8.644  -1.848   0.983  1.00  0.00           O  
HETATM    8  C5  UNL     1       9.253  -2.320   2.117  1.00  0.00           C  
HETATM    9  C6  UNL     1      10.425  -1.533   2.572  1.00  0.00           C  
HETATM   10  O4  UNL     1      11.486  -1.420   1.721  1.00  0.00           O  
HETATM   11  C7  UNL     1      11.229  -0.753   0.563  1.00  0.00           C  
HETATM   12  O5  UNL     1      12.118   0.360   0.556  1.00  0.00           O  
HETATM   13  C8  UNL     1      11.674   1.166  -0.515  1.00  0.00           C  
HETATM   14  C9  UNL     1      12.169   2.561  -0.252  1.00  0.00           C  
HETATM   15  O6  UNL     1      13.555   2.545  -0.179  1.00  0.00           O  
HETATM   16  C10 UNL     1      12.266   0.545  -1.765  1.00  0.00           C  
HETATM   17  O7  UNL     1      13.431   1.217  -2.081  1.00  0.00           O  
HETATM   18  C11 UNL     1      12.588  -0.921  -1.533  1.00  0.00           C  
HETATM   19  O8  UNL     1      13.861  -1.027  -0.969  1.00  0.00           O  
HETATM   20  C12 UNL     1      11.532  -1.585  -0.673  1.00  0.00           C  
HETATM   21  O9  UNL     1      12.080  -2.822  -0.290  1.00  0.00           O  
HETATM   22  C13 UNL     1       9.573  -3.803   2.001  1.00  0.00           C  
HETATM   23  O10 UNL     1       9.160  -4.519   3.135  1.00  0.00           O  
HETATM   24  C14 UNL     1       9.015  -4.389   0.744  1.00  0.00           C  
HETATM   25  O11 UNL     1       8.894  -5.783   0.956  1.00  0.00           O  
HETATM   26  C15 UNL     1       7.680  -3.892   0.323  1.00  0.00           C  
HETATM   27  O12 UNL     1       7.721  -3.777  -1.094  1.00  0.00           O  
HETATM   28  C16 UNL     1       5.072   0.307  -1.271  1.00  0.00           C  
HETATM   29  C17 UNL     1       4.585   1.683  -1.446  1.00  0.00           C  
HETATM   30  C18 UNL     1       3.109   1.902  -1.224  1.00  0.00           C  
HETATM   31  C19 UNL     1       3.001   3.441  -1.084  1.00  0.00           C  
HETATM   32  C20 UNL     1       2.252   1.499  -2.350  1.00  0.00           C  
HETATM   33  C21 UNL     1       0.915   0.958  -2.116  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.321   1.004  -0.740  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.024  -0.401  -0.286  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.267   1.546   0.273  1.00  0.00           C  
HETATM   37  C25 UNL     1       0.810   2.213   1.305  1.00  0.00           C  
HETATM   38  C26 UNL     1      -0.609   2.524   1.625  1.00  0.00           C  
HETATM   39  C27 UNL     1      -1.478   1.767   0.688  1.00  0.00           C  
HETATM   40  C28 UNL     1      -2.963   1.919   0.908  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.110   1.985   2.408  1.00  0.00           C  
HETATM   42  C30 UNL     1      -3.641   3.076   0.311  1.00  0.00           C  
HETATM   43  C31 UNL     1      -5.106   3.028   0.492  1.00  0.00           C  
HETATM   44  C32 UNL     1      -5.777   1.735   0.788  1.00  0.00           C  
HETATM   45  O13 UNL     1      -7.064   1.726   0.183  1.00  0.00           O  
HETATM   46  C33 UNL     1      -8.084   1.908   1.081  1.00  0.00           C  
HETATM   47  O14 UNL     1      -8.604   3.181   0.825  1.00  0.00           O  
HETATM   48  C34 UNL     1      -9.768   3.230   0.127  1.00  0.00           C  
HETATM   49  C35 UNL     1      -9.691   2.828  -1.294  1.00  0.00           C  
HETATM   50  O15 UNL     1     -10.776   2.857  -1.943  1.00  0.00           O  
HETATM   51  O16 UNL     1      -8.502   2.453  -1.845  1.00  0.00           O  
HETATM   52  C36 UNL     1     -10.899   2.566   0.851  1.00  0.00           C  
HETATM   53  O17 UNL     1     -11.844   2.106  -0.083  1.00  0.00           O  
HETATM   54  C37 UNL     1     -10.426   1.492   1.758  1.00  0.00           C  
HETATM   55  O18 UNL     1     -11.360   0.476   1.831  1.00  0.00           O  
HETATM   56  C38 UNL     1      -9.093   0.867   1.257  1.00  0.00           C  
HETATM   57  O19 UNL     1      -9.456   0.044   0.239  1.00  0.00           O  
HETATM   58  C39 UNL     1      -9.542  -1.324   0.602  1.00  0.00           C  
HETATM   59  O20 UNL     1     -10.826  -1.765   0.623  1.00  0.00           O  
HETATM   60  C40 UNL     1     -11.250  -2.784  -0.137  1.00  0.00           C  
HETATM   61  C41 UNL     1     -12.164  -2.346  -1.297  1.00  0.00           C  
HETATM   62  O21 UNL     1     -11.554  -1.483  -2.166  1.00  0.00           O  
HETATM   63  C42 UNL     1     -10.266  -3.809  -0.588  1.00  0.00           C  
HETATM   64  O22 UNL     1      -9.999  -3.724  -1.958  1.00  0.00           O  
HETATM   65  C43 UNL     1      -8.978  -3.639   0.169  1.00  0.00           C  
HETATM   66  O23 UNL     1      -7.994  -4.519  -0.232  1.00  0.00           O  
HETATM   67  C44 UNL     1      -8.562  -2.188  -0.089  1.00  0.00           C  
HETATM   68  O24 UNL     1      -8.433  -1.997  -1.449  1.00  0.00           O  
HETATM   69  C45 UNL     1      -5.013   0.506   0.511  1.00  0.00           C  
HETATM   70  C46 UNL     1      -5.661  -0.185  -0.670  1.00  0.00           C  
HETATM   71  C47 UNL     1      -5.127  -0.520   1.655  1.00  0.00           C  
HETATM   72  O25 UNL     1      -4.402  -1.662   1.358  1.00  0.00           O  
HETATM   73  C48 UNL     1      -3.558   0.690   0.253  1.00  0.00           C  
HETATM   74  C49 UNL     1      -3.318   0.845  -1.218  1.00  0.00           C  
HETATM   75  C50 UNL     1      -1.972   1.217  -1.690  1.00  0.00           C  
HETATM   76  C51 UNL     1      -1.008   1.805  -0.722  1.00  0.00           C  
HETATM   77  C52 UNL     1      -0.639   3.204  -1.183  1.00  0.00           C  
HETATM   78  C53 UNL     1       2.757   1.343   0.111  1.00  0.00           C  
HETATM   79  C54 UNL     1       3.272   0.024   0.481  1.00  0.00           C  
HETATM   80  H1  UNL     1       4.386  -2.592  -1.311  1.00  0.00           H  
HETATM   81  H2  UNL     1       2.781  -2.129  -0.694  1.00  0.00           H  
HETATM   82  H3  UNL     1       3.420  -1.374  -2.198  1.00  0.00           H  
HETATM   83  H4  UNL     1       6.946  -2.550   1.879  1.00  0.00           H  
HETATM   84  H5  UNL     1       8.474  -2.221   2.940  1.00  0.00           H  
HETATM   85  H6  UNL     1      10.033  -0.504   2.869  1.00  0.00           H  
HETATM   86  H7  UNL     1      10.834  -1.940   3.546  1.00  0.00           H  
HETATM   87  H8  UNL     1      10.205  -0.365   0.432  1.00  0.00           H  
HETATM   88  H9  UNL     1      10.565   1.116  -0.556  1.00  0.00           H  
HETATM   89  H10 UNL     1      11.778   2.887   0.728  1.00  0.00           H  
HETATM   90  H11 UNL     1      11.852   3.255  -1.071  1.00  0.00           H  
HETATM   91  H12 UNL     1      13.900   3.273   0.406  1.00  0.00           H  
HETATM   92  H13 UNL     1      11.546   0.640  -2.609  1.00  0.00           H  
HETATM   93  H14 UNL     1      14.231   0.647  -1.850  1.00  0.00           H  
HETATM   94  H15 UNL     1      12.587  -1.406  -2.531  1.00  0.00           H  
HETATM   95  H16 UNL     1      14.022  -2.010  -0.833  1.00  0.00           H  
HETATM   96  H17 UNL     1      10.632  -1.785  -1.287  1.00  0.00           H  
HETATM   97  H18 UNL     1      11.893  -3.505  -1.011  1.00  0.00           H  
HETATM   98  H19 UNL     1      10.678  -3.884   1.966  1.00  0.00           H  
HETATM   99  H20 UNL     1       8.227  -4.817   3.017  1.00  0.00           H  
HETATM  100  H21 UNL     1       9.778  -4.293  -0.059  1.00  0.00           H  
HETATM  101  H22 UNL     1       8.588  -6.197   0.087  1.00  0.00           H  
HETATM  102  H23 UNL     1       6.849  -4.599   0.547  1.00  0.00           H  
HETATM  103  H24 UNL     1       8.225  -2.925  -1.274  1.00  0.00           H  
HETATM  104  H25 UNL     1       5.137  -0.177  -2.296  1.00  0.00           H  
HETATM  105  H26 UNL     1       6.168   0.377  -0.984  1.00  0.00           H  
HETATM  106  H27 UNL     1       4.902   2.074  -2.439  1.00  0.00           H  
HETATM  107  H28 UNL     1       5.095   2.323  -0.661  1.00  0.00           H  
HETATM  108  H29 UNL     1       2.205   3.660  -0.332  1.00  0.00           H  
HETATM  109  H30 UNL     1       3.940   3.870  -0.699  1.00  0.00           H  
HETATM  110  H31 UNL     1       2.669   3.861  -2.056  1.00  0.00           H  
HETATM  111  H32 UNL     1       2.171   2.381  -3.063  1.00  0.00           H  
HETATM  112  H33 UNL     1       2.871   0.797  -2.993  1.00  0.00           H  
HETATM  113  H34 UNL     1       0.162   1.418  -2.806  1.00  0.00           H  
HETATM  114  H35 UNL     1       0.904  -0.121  -2.469  1.00  0.00           H  
HETATM  115  H36 UNL     1       0.151  -0.619   0.760  1.00  0.00           H  
HETATM  116  H37 UNL     1      -1.045  -0.705  -0.602  1.00  0.00           H  
HETATM  117  H38 UNL     1       0.643  -1.095  -0.883  1.00  0.00           H  
HETATM  118  H39 UNL     1       1.546   2.599   2.037  1.00  0.00           H  
HETATM  119  H40 UNL     1      -0.821   3.586   1.738  1.00  0.00           H  
HETATM  120  H41 UNL     1      -0.751   2.066   2.655  1.00  0.00           H  
HETATM  121  H42 UNL     1      -1.327   0.675   1.005  1.00  0.00           H  
HETATM  122  H43 UNL     1      -4.084   2.184   2.808  1.00  0.00           H  
HETATM  123  H44 UNL     1      -2.554   1.166   2.918  1.00  0.00           H  
HETATM  124  H45 UNL     1      -2.514   2.925   2.685  1.00  0.00           H  
HETATM  125  H46 UNL     1      -3.379   3.275  -0.753  1.00  0.00           H  
HETATM  126  H47 UNL     1      -3.249   3.999   0.838  1.00  0.00           H  
HETATM  127  H48 UNL     1      -5.404   3.814   1.250  1.00  0.00           H  
HETATM  128  H49 UNL     1      -5.575   3.441  -0.454  1.00  0.00           H  
HETATM  129  H50 UNL     1      -6.034   1.765   1.866  1.00  0.00           H  
HETATM  130  H51 UNL     1      -7.572   2.056   2.099  1.00  0.00           H  
HETATM  131  H52 UNL     1     -10.036   4.338   0.077  1.00  0.00           H  
HETATM  132  H53 UNL     1      -8.374   1.577  -2.329  1.00  0.00           H  
HETATM  133  H54 UNL     1     -11.437   3.335   1.447  1.00  0.00           H  
HETATM  134  H55 UNL     1     -12.519   2.778  -0.291  1.00  0.00           H  
HETATM  135  H56 UNL     1     -10.261   1.872   2.797  1.00  0.00           H  
HETATM  136  H57 UNL     1     -12.282   0.791   1.915  1.00  0.00           H  
HETATM  137  H58 UNL     1      -8.832   0.218   2.150  1.00  0.00           H  
HETATM  138  H59 UNL     1      -9.229  -1.320   1.697  1.00  0.00           H  
HETATM  139  H60 UNL     1     -11.986  -3.365   0.516  1.00  0.00           H  
HETATM  140  H61 UNL     1     -12.462  -3.306  -1.792  1.00  0.00           H  
HETATM  141  H62 UNL     1     -13.069  -1.900  -0.796  1.00  0.00           H  
HETATM  142  H63 UNL     1     -11.548  -1.818  -3.113  1.00  0.00           H  
HETATM  143  H64 UNL     1     -10.599  -4.868  -0.425  1.00  0.00           H  
HETATM  144  H65 UNL     1     -10.694  -4.220  -2.473  1.00  0.00           H  
HETATM  145  H66 UNL     1      -9.161  -3.736   1.256  1.00  0.00           H  
HETATM  146  H67 UNL     1      -8.346  -5.443  -0.174  1.00  0.00           H  
HETATM  147  H68 UNL     1      -7.522  -2.136   0.351  1.00  0.00           H  
HETATM  148  H69 UNL     1      -8.761  -1.092  -1.717  1.00  0.00           H  
HETATM  149  H70 UNL     1      -5.516  -1.282  -0.643  1.00  0.00           H  
HETATM  150  H71 UNL     1      -5.513   0.270  -1.640  1.00  0.00           H  
HETATM  151  H72 UNL     1      -6.775  -0.041  -0.476  1.00  0.00           H  
HETATM  152  H73 UNL     1      -6.175  -0.836   1.823  1.00  0.00           H  
HETATM  153  H74 UNL     1      -4.817  -0.070   2.633  1.00  0.00           H  
HETATM  154  H75 UNL     1      -3.869  -1.899   2.171  1.00  0.00           H  
HETATM  155  H76 UNL     1      -2.982  -0.171   0.620  1.00  0.00           H  
HETATM  156  H77 UNL     1      -4.079   1.579  -1.628  1.00  0.00           H  
HETATM  157  H78 UNL     1      -3.577  -0.128  -1.693  1.00  0.00           H  
HETATM  158  H79 UNL     1      -2.122   1.945  -2.552  1.00  0.00           H  
HETATM  159  H80 UNL     1      -1.471   0.359  -2.235  1.00  0.00           H  
HETATM  160  H81 UNL     1      -0.408   3.887  -0.371  1.00  0.00           H  
HETATM  161  H82 UNL     1       0.288   3.174  -1.827  1.00  0.00           H  
HETATM  162  H83 UNL     1      -1.396   3.636  -1.897  1.00  0.00           H  
HETATM  163  H84 UNL     1       3.220   2.075   0.850  1.00  0.00           H  
HETATM  164  H85 UNL     1       3.699   0.032   1.542  1.00  0.00           H  
HETATM  165  H86 UNL     1       2.456  -0.720   0.578  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3   28   79
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   26   83
CONECT    7    8
CONECT    8    9   22   84
CONECT    9   10   85   86
CONECT   10   11
CONECT   11   12   20   87
CONECT   12   13
CONECT   13   14   16   88
CONECT   14   15   89   90
CONECT   15   91
CONECT   16   17   18   92
CONECT   17   93
CONECT   18   19   20   94
CONECT   19   95
CONECT   20   21   96
CONECT   21   97
CONECT   22   23   24   98
CONECT   23   99
CONECT   24   25   26  100
CONECT   25  101
CONECT   26   27  102
CONECT   27  103
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31   32   78
CONECT   31  108  109  110
CONECT   32   33  111  112
CONECT   33   34  113  114
CONECT   34   35   36   76
CONECT   35  115  116  117
CONECT   36   37   37   78
CONECT   37   38  118
CONECT   38   39  119  120
CONECT   39   40   76  121
CONECT   40   41   42   73
CONECT   41  122  123  124
CONECT   42   43  125  126
CONECT   43   44  127  128
CONECT   44   45   69  129
CONECT   45   46
CONECT   46   47   56  130
CONECT   47   48
CONECT   48   49   52  131
CONECT   49   50   50   51
CONECT   51  132
CONECT   52   53   54  133
CONECT   53  134
CONECT   54   55   56  135
CONECT   55  136
CONECT   56   57  137
CONECT   57   58
CONECT   58   59   67  138
CONECT   59   60
CONECT   60   61   63  139
CONECT   61   62  140  141
CONECT   62  142
CONECT   63   64   65  143
CONECT   64  144
CONECT   65   66   67  145
CONECT   66  146
CONECT   67   68  147
CONECT   68  148
CONECT   69   70   71   73
CONECT   70  149  150  151
CONECT   71   72  152  153
CONECT   72  154
CONECT   73   74  155
CONECT   74   75  156  157
CONECT   75   76  158  159
CONECT   76   77
CONECT   77  160  161  162
CONECT   78   79  163
CONECT   79  164  165
END
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SMILES for HMDB0038623 (Azukisaponin VI)

CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0038623 (Azukisaponin VI)

InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)31(59)25(19-56)74-45/h7,23-42,44-47,55-68H,8-21H2,1-6H3,(H,69,70)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,4-Dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[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-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC54H86O25
Average Molecular Weight1135.2456
Monoisotopic Molecular Weight1134.545818302
IUPAC Name3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[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-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[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-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number82801-39-6
SMILES
CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)31(59)25(19-56)74-45/h7,23-42,44-47,55-68H,8-21H2,1-6H3,(H,69,70)
InChI KeyYRJVEPWBEBAMTP-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
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Pyran
  • Hydroxy acid
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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 Point223 - 225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP0.23ALOGPS
logP-1.9ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area411.43 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity264.94 m³·mol⁻¹ChemAxon
Polarizability117.85 ųChemAxon
Number of Rings9ChemAxon
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]-362.26130932474
DeepCCS[M+Na]+336.18430932474
AllCCS[M+H]+329.732859911
AllCCS[M+H-H2O]+330.232859911
AllCCS[M+NH4]+329.232859911
AllCCS[M+Na]+329.132859911
AllCCS[M-H]-298.032859911
AllCCS[M+Na-2H]-304.032859911
AllCCS[M+HCOO]-310.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 10V, Positive-QTOFsplash10-06fv-0501203914-34afc1e38be9118055652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 20V, Positive-QTOFsplash10-0a6s-0201305915-f84dc082fe697d650afb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 40V, Positive-QTOFsplash10-0092-1801809602-4f4a8155efc06ca319c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 10V, Negative-QTOFsplash10-017i-2900001513-646498a5f69fbe51e2092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 20V, Negative-QTOFsplash10-00or-2901000302-04e6556086a9058fb2912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 40V, Negative-QTOFsplash10-004i-5920002503-b63c0a2544b1cea590be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 10V, Negative-QTOFsplash10-001i-3900000000-8593425a9d2eeebc1e752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 20V, Negative-QTOFsplash10-0ac0-9500000003-c1330a14147a63cd8f072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 40V, Negative-QTOFsplash10-0a4i-9000000012-1caeb288cd9c303c8ae22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 10V, Positive-QTOFsplash10-000i-0900000413-decef0fd2e4f41585c862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 20V, Positive-QTOFsplash10-0f9b-0902013000-22041f10d741ea0784632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Azukisaponin VI 40V, Positive-QTOFsplash10-06ri-9610011001-bbeec1d64dfe5ef1a4e32021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018017
KNApSAcK IDC00054757
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13035678
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1869941
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.