Hmdb loader

Showing metabocard for Soyasaponin A2 (HMDB0038607)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:56:00 UTC
Update Date2022-03-07 02:55:50 UTC
HMDB IDHMDB0038607
Secondary Accession Numbers
  • HMDB38607
Metabolite Identification
Common NameSoyasaponin A2
DescriptionSoyasaponin A2 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 Soyasaponin A2.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038607 (Soyasaponin A2)

  Mrv0541 02241218382D          

 77 85  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0038607 (Soyasaponin A2)

HMDB0038607
     RDKit          3D
Soyasaponin A2
163171  0  0  0  0  0  0  0  0999 V2000
    5.5943    4.5488   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159    3.3178   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    3.2117   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    3.6102   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    2.3322   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    2.1385    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.7263   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1025   -1.7048   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038607 (Soyasaponin A2)

  Mrv0541 02241218382D          

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    6.8229   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6204   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349   -1.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008   -0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    1.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038607

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)

> <INCHI_KEY>
QSWYVJWAKZGGIL-UHFFFAOYSA-N

> <FORMULA>
C53H86O24

> <MOLECULAR_WEIGHT>
1107.2355

> <EXACT_MASS>
1106.55090368

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
117.48189654776877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-2.1601706389999995

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.806477789745156

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3639410294650114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428984202

> <JCHEM_POLAR_SURFACE_AREA>
394.36000000000007

> <JCHEM_REFRACTIVITY>
259.96310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038607 (Soyasaponin A2)

HMDB0038607
     RDKit          3D
Soyasaponin A2
163171  0  0  0  0  0  0  0  0999 V2000
    5.5943    4.5488   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159    3.3178   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    3.2117   -2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    3.6102   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    2.3322   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    2.1385    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.7263   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    1.4721   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    2.2634    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.9789    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    3.0104   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    0.6492    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    0.2404    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613    0.1616    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358    0.1892    1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3410   -0.9456    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9393   -0.8521    3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2503   -2.1048    3.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608   -2.7647    4.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -3.9159    4.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -2.1417    4.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6239   -3.0905    2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4305   -4.1002    3.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3451   -2.3055    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5349   -1.8059    2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4358   -1.2382    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0776   -1.6575   -0.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6511   -0.8222   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909   -0.4101   -2.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8304   -1.0298   -3.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5953   -0.7790   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    0.5831   -4.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0738   -0.5235   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3274   -1.3195   -5.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2523   -0.7187   -3.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6539    0.5545   -2.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8207   -1.5419   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9358   -1.4694   -1.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    1.3112    2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    0.8476    3.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    2.3798    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    2.8740    1.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    1.9287    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.1769    2.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    1.4113    2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    2.3970    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    3.7873    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.3747    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    3.7768    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.3845    2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.6154    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    1.5356    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    2.1680    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.9148   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    0.0798    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -1.1766    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112   -2.2123    0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -3.2904   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -3.7311   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920   -4.9342    0.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718   -2.7706   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755   -2.5936   -1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4207   -2.9299   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1025   -1.7048   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4685   -1.8765   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1571   -0.5621   -1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5440   -0.6507   -1.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0283   -3.0344   -2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1179   -2.5299   -3.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0760   -3.6416   -3.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -4.7958   -3.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530   -3.9236   -2.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8693   -5.1885   -2.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891   -1.4409    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   -1.4072    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    2.1019   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    1.6223   -1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    4.5787   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    4.3860   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    5.4741   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719    3.8827   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    3.5175   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    2.1644   -2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    4.2126    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    4.3081   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    1.8555   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992    1.5365   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    1.7767   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    0.3827   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    3.3115   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    2.5772   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    3.9272    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    3.4193   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.1908    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    0.7699   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8592   -0.8014   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    0.8171   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -0.8391    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -1.7904    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1139   -2.1257    4.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -2.6897    4.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7054   -3.5512    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001   -4.9333    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6572   -3.0383    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6545   -2.1109    2.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1347   -0.3287    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1539    0.0505   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9334   -2.1250   -3.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6979   -1.3207   -5.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -1.1840   -3.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6836    0.8472   -5.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9516    0.5441   -4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2914   -1.5647   -5.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1159   -1.1817   -3.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5983    0.7570   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6176   -2.5818   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2149   -0.4921   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    1.6966    4.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -0.0502    4.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    0.5558    4.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8223    1.9095    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    3.1463    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0649    2.3548    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    2.9527    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    0.0842    2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    1.3427    4.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    0.3974    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.7398    3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    4.0853    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    4.6062    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892    3.8582    3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    4.4966    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    3.6582    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    4.1885    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    1.9952    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    0.6574    2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.0359    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -0.1244    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    1.4945    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    3.1379    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    2.2467    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.4184   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -1.3231   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -2.8715   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -4.1364    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -4.0586   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638   -5.2041   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2890   -3.2210    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083   -3.3273   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6144   -2.0641   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702   -0.1768   -2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8360    0.2283   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -0.0402   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794   -3.7702   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8269   -3.1822   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -2.9694   -4.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6432   -4.7901   -3.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9530   -4.0127   -3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706   -5.8185   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -0.6498   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659   -2.2697    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    2.3074    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    1.4748   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0038607 (Soyasaponin A2)

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      -0.797  -0.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.129  -1.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.463  -0.592   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.795  -1.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.807  -2.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.463   2.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.463   0.951   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.795   1.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.130   0.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.130  -0.592   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.465  -1.362   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.796  -0.592   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.796   0.951   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.131   1.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.466   0.951   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -12.798   1.721   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.786  -2.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.303  -2.272   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -10.131  -5.979   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.466  -5.209   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.798  -5.979   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.798  -7.518   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.796   4.031   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.131   3.261   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.466   4.031   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -12.798  -1.362   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.466  -0.592   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.131  -1.362   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.131  -2.899   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.466  -3.669   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.798  -2.899   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -14.132  -3.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.132  -5.209   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -15.464  -5.979   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.872   5.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.872   4.031   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.538   3.261   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.797   4.031   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.129   3.261   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.129   1.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.797   0.951   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.538   0.178   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.538   1.721   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.872   0.951   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.204   1.721   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.204   3.261   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.539   2.491   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.195   7.518   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.204   6.338   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.216   7.518   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.871   6.338   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.539   5.568   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.539   4.031   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.871   3.261   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.027  -0.386   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.464  -2.899   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -16.801  -3.669   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.770   3.207   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.540   1.875   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.077   1.875   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.845   3.207   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.077   4.534   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.540   4.534   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       7.770   0.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.845   0.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.385   3.207   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      12.333   0.142   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.736  -1.346   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.225  -1.744   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.313  -0.653   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.910   0.835   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      13.416   1.231   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      11.648  -2.437   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.625  -3.230   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.801  -1.048   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      15.995   1.926   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      15.226   3.261   0.000  0.00  0.00           O+0
CONECT    1    2   41                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   17                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    3    6    8   40                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   30                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   15   26   28                                                  
CONECT   28   12   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   20   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   56                                                  
CONECT   33   21   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36   49                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40    7   39   41                                                  
CONECT   41    1   40   43   55                                             
CONECT   42   43                                                            
CONECT   43   37   41   42   44                                             
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   36   45   47   53                                             
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   35   48   50   52                                             
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   49   51   53                                                  
CONECT   53   46   52   54                                                  
CONECT   54   53   58                                                       
CONECT   55   41                                                            
CONECT   56   32   57                                                       
CONECT   57   56                                                            
CONECT   58   54   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   58   62                                                       
CONECT   64   59                                                            
CONECT   65   60   67                                                       
CONECT   66   61                                                            
CONECT   67   65   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   70   72   76                                                  
CONECT   72   67   71                                                       
CONECT   73   68                                                            
CONECT   74   69                                                            
CONECT   75   70                                                            
CONECT   76   71   77                                                       
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END
Download

3D PDB for HMDB0038607 (Soyasaponin A2)

COMPND    HMDB0038607
HETATM    1  C1  UNL     1       5.594   4.549  -1.018  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.716   3.318  -1.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.329   3.212  -2.591  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.372   3.610  -0.401  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.724   2.332  -0.214  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.301   2.138   0.083  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.432   1.726  -0.785  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.017   1.472  -0.657  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.572   2.263   0.453  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.034   1.979   0.722  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.813   3.010  -0.124  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.379   0.649   0.059  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.804   0.240   0.185  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.261   0.162   1.638  1.00  0.00           C  
HETATM   15  O1  UNL     1      -6.636   0.189   1.617  1.00  0.00           O  
HETATM   16  C15 UNL     1      -7.341  -0.946   1.904  1.00  0.00           C  
HETATM   17  O2  UNL     1      -7.939  -0.852   3.190  1.00  0.00           O  
HETATM   18  C16 UNL     1      -8.250  -2.105   3.644  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.061  -2.765   4.312  1.00  0.00           C  
HETATM   20  O3  UNL     1      -7.197  -3.916   4.819  1.00  0.00           O  
HETATM   21  O4  UNL     1      -5.847  -2.142   4.375  1.00  0.00           O  
HETATM   22  C18 UNL     1      -8.624  -3.091   2.540  1.00  0.00           C  
HETATM   23  O5  UNL     1      -9.430  -4.100   3.011  1.00  0.00           O  
HETATM   24  C19 UNL     1      -9.345  -2.305   1.496  1.00  0.00           C  
HETATM   25  O6  UNL     1     -10.535  -1.806   2.022  1.00  0.00           O  
HETATM   26  C20 UNL     1      -8.436  -1.238   0.941  1.00  0.00           C  
HETATM   27  O7  UNL     1      -8.078  -1.658  -0.328  1.00  0.00           O  
HETATM   28  C21 UNL     1      -8.651  -0.822  -1.305  1.00  0.00           C  
HETATM   29  O8  UNL     1      -7.691  -0.410  -2.165  1.00  0.00           O  
HETATM   30  C22 UNL     1      -7.830  -1.030  -3.397  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.595  -0.779  -4.255  1.00  0.00           C  
HETATM   32  O9  UNL     1      -6.434   0.583  -4.434  1.00  0.00           O  
HETATM   33  C24 UNL     1      -9.074  -0.524  -4.092  1.00  0.00           C  
HETATM   34  O10 UNL     1      -9.327  -1.320  -5.228  1.00  0.00           O  
HETATM   35  C25 UNL     1     -10.252  -0.719  -3.175  1.00  0.00           C  
HETATM   36  O11 UNL     1     -10.654   0.555  -2.725  1.00  0.00           O  
HETATM   37  C26 UNL     1      -9.821  -1.542  -1.991  1.00  0.00           C  
HETATM   38  O12 UNL     1     -10.936  -1.469  -1.092  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.805   1.311   2.442  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.716   0.848   3.905  1.00  0.00           C  
HETATM   41  C29 UNL     1      -5.922   2.380   2.578  1.00  0.00           C  
HETATM   42  O13 UNL     1      -6.335   2.874   1.361  1.00  0.00           O  
HETATM   43  C30 UNL     1      -3.466   1.929   2.117  1.00  0.00           C  
HETATM   44  C31 UNL     1      -2.475   1.177   2.950  1.00  0.00           C  
HETATM   45  C32 UNL     1      -1.044   1.411   2.724  1.00  0.00           C  
HETATM   46  C33 UNL     1      -0.671   2.397   1.638  1.00  0.00           C  
HETATM   47  C34 UNL     1      -1.066   3.787   2.201  1.00  0.00           C  
HETATM   48  C35 UNL     1       0.801   2.375   1.472  1.00  0.00           C  
HETATM   49  C36 UNL     1       1.310   3.777   1.867  1.00  0.00           C  
HETATM   50  C37 UNL     1       1.633   1.385   2.251  1.00  0.00           C  
HETATM   51  C38 UNL     1       2.667   0.615   1.422  1.00  0.00           C  
HETATM   52  C39 UNL     1       3.595   1.536   0.729  1.00  0.00           C  
HETATM   53  C40 UNL     1       4.495   2.168   1.691  1.00  0.00           C  
HETATM   54  C41 UNL     1       4.598   0.915  -0.232  1.00  0.00           C  
HETATM   55  O14 UNL     1       5.394   0.080   0.531  1.00  0.00           O  
HETATM   56  C42 UNL     1       5.625  -1.177   0.001  1.00  0.00           C  
HETATM   57  O15 UNL     1       5.011  -2.212   0.768  1.00  0.00           O  
HETATM   58  C43 UNL     1       5.005  -3.290  -0.157  1.00  0.00           C  
HETATM   59  C44 UNL     1       6.370  -3.731  -0.553  1.00  0.00           C  
HETATM   60  O16 UNL     1       6.692  -4.934   0.129  1.00  0.00           O  
HETATM   61  C45 UNL     1       7.472  -2.771  -0.475  1.00  0.00           C  
HETATM   62  O17 UNL     1       8.076  -2.594  -1.741  1.00  0.00           O  
HETATM   63  C46 UNL     1       9.421  -2.930  -1.693  1.00  0.00           C  
HETATM   64  O18 UNL     1      10.103  -1.705  -1.883  1.00  0.00           O  
HETATM   65  C47 UNL     1      11.469  -1.876  -1.700  1.00  0.00           C  
HETATM   66  C48 UNL     1      12.157  -0.562  -1.994  1.00  0.00           C  
HETATM   67  O19 UNL     1      13.544  -0.651  -1.836  1.00  0.00           O  
HETATM   68  C49 UNL     1      12.028  -3.034  -2.453  1.00  0.00           C  
HETATM   69  O20 UNL     1      13.118  -2.530  -3.201  1.00  0.00           O  
HETATM   70  C50 UNL     1      11.076  -3.642  -3.425  1.00  0.00           C  
HETATM   71  O21 UNL     1      11.653  -4.796  -3.952  1.00  0.00           O  
HETATM   72  C51 UNL     1       9.753  -3.924  -2.734  1.00  0.00           C  
HETATM   73  O22 UNL     1       9.869  -5.188  -2.165  1.00  0.00           O  
HETATM   74  C52 UNL     1       7.089  -1.441   0.099  1.00  0.00           C  
HETATM   75  O23 UNL     1       7.524  -1.407   1.439  1.00  0.00           O  
HETATM   76  C53 UNL     1       5.430   2.102  -0.730  1.00  0.00           C  
HETATM   77  O24 UNL     1       6.113   1.622  -1.843  1.00  0.00           O  
HETATM   78  H1  UNL     1       6.092   4.579  -0.033  1.00  0.00           H  
HETATM   79  H2  UNL     1       6.427   4.386  -1.754  1.00  0.00           H  
HETATM   80  H3  UNL     1       5.031   5.474  -1.261  1.00  0.00           H  
HETATM   81  H4  UNL     1       4.972   3.883  -3.207  1.00  0.00           H  
HETATM   82  H5  UNL     1       3.284   3.518  -2.766  1.00  0.00           H  
HETATM   83  H6  UNL     1       4.458   2.164  -2.948  1.00  0.00           H  
HETATM   84  H7  UNL     1       3.677   4.213   0.473  1.00  0.00           H  
HETATM   85  H8  UNL     1       2.823   4.308  -1.121  1.00  0.00           H  
HETATM   86  H9  UNL     1       2.839   1.855  -1.269  1.00  0.00           H  
HETATM   87  H10 UNL     1       0.899   1.537  -1.813  1.00  0.00           H  
HETATM   88  H11 UNL     1      -1.454   1.777  -1.667  1.00  0.00           H  
HETATM   89  H12 UNL     1      -1.247   0.383  -0.651  1.00  0.00           H  
HETATM   90  H13 UNL     1      -1.591   3.311  -0.034  1.00  0.00           H  
HETATM   91  H14 UNL     1      -4.628   2.577  -0.687  1.00  0.00           H  
HETATM   92  H15 UNL     1      -4.027   3.927   0.451  1.00  0.00           H  
HETATM   93  H16 UNL     1      -3.126   3.419  -0.936  1.00  0.00           H  
HETATM   94  H17 UNL     1      -2.764  -0.191   0.428  1.00  0.00           H  
HETATM   95  H18 UNL     1      -3.170   0.770  -1.021  1.00  0.00           H  
HETATM   96  H19 UNL     1      -4.859  -0.801  -0.211  1.00  0.00           H  
HETATM   97  H20 UNL     1      -5.531   0.817  -0.412  1.00  0.00           H  
HETATM   98  H21 UNL     1      -4.957  -0.839   2.011  1.00  0.00           H  
HETATM   99  H22 UNL     1      -6.656  -1.790   2.010  1.00  0.00           H  
HETATM  100  H23 UNL     1      -9.114  -2.126   4.361  1.00  0.00           H  
HETATM  101  H24 UNL     1      -5.009  -2.690   4.535  1.00  0.00           H  
HETATM  102  H25 UNL     1      -7.705  -3.551   2.107  1.00  0.00           H  
HETATM  103  H26 UNL     1      -9.200  -4.933   2.547  1.00  0.00           H  
HETATM  104  H27 UNL     1      -9.657  -3.038   0.709  1.00  0.00           H  
HETATM  105  H28 UNL     1     -10.654  -2.111   2.974  1.00  0.00           H  
HETATM  106  H29 UNL     1      -9.135  -0.329   0.848  1.00  0.00           H  
HETATM  107  H30 UNL     1      -9.154   0.051  -0.820  1.00  0.00           H  
HETATM  108  H31 UNL     1      -7.933  -2.125  -3.246  1.00  0.00           H  
HETATM  109  H32 UNL     1      -6.698  -1.321  -5.230  1.00  0.00           H  
HETATM  110  H33 UNL     1      -5.715  -1.184  -3.742  1.00  0.00           H  
HETATM  111  H34 UNL     1      -6.684   0.847  -5.353  1.00  0.00           H  
HETATM  112  H35 UNL     1      -8.952   0.544  -4.391  1.00  0.00           H  
HETATM  113  H36 UNL     1     -10.291  -1.565  -5.280  1.00  0.00           H  
HETATM  114  H37 UNL     1     -11.116  -1.182  -3.707  1.00  0.00           H  
HETATM  115  H38 UNL     1     -11.598   0.757  -3.000  1.00  0.00           H  
HETATM  116  H39 UNL     1      -9.618  -2.582  -2.212  1.00  0.00           H  
HETATM  117  H40 UNL     1     -11.215  -0.492  -1.067  1.00  0.00           H  
HETATM  118  H41 UNL     1      -4.566   1.697   4.601  1.00  0.00           H  
HETATM  119  H42 UNL     1      -4.156  -0.050   4.070  1.00  0.00           H  
HETATM  120  H43 UNL     1      -5.794   0.556   4.141  1.00  0.00           H  
HETATM  121  H44 UNL     1      -6.822   1.909   3.032  1.00  0.00           H  
HETATM  122  H45 UNL     1      -5.613   3.146   3.313  1.00  0.00           H  
HETATM  123  H46 UNL     1      -7.065   2.355   1.008  1.00  0.00           H  
HETATM  124  H47 UNL     1      -3.601   2.953   2.624  1.00  0.00           H  
HETATM  125  H48 UNL     1      -2.718   0.084   2.764  1.00  0.00           H  
HETATM  126  H49 UNL     1      -2.735   1.343   4.022  1.00  0.00           H  
HETATM  127  H50 UNL     1      -0.591   0.397   2.528  1.00  0.00           H  
HETATM  128  H51 UNL     1      -0.563   1.740   3.657  1.00  0.00           H  
HETATM  129  H52 UNL     1      -2.104   4.085   1.830  1.00  0.00           H  
HETATM  130  H53 UNL     1      -0.510   4.606   1.642  1.00  0.00           H  
HETATM  131  H54 UNL     1      -1.089   3.858   3.262  1.00  0.00           H  
HETATM  132  H55 UNL     1       1.315   4.497   1.078  1.00  0.00           H  
HETATM  133  H56 UNL     1       2.358   3.658   2.290  1.00  0.00           H  
HETATM  134  H57 UNL     1       0.808   4.188   2.761  1.00  0.00           H  
HETATM  135  H58 UNL     1       2.268   1.995   2.961  1.00  0.00           H  
HETATM  136  H59 UNL     1       1.164   0.657   2.864  1.00  0.00           H  
HETATM  137  H60 UNL     1       3.237   0.036   2.172  1.00  0.00           H  
HETATM  138  H61 UNL     1       2.195  -0.124   0.754  1.00  0.00           H  
HETATM  139  H62 UNL     1       5.413   1.494   1.779  1.00  0.00           H  
HETATM  140  H63 UNL     1       4.951   3.138   1.439  1.00  0.00           H  
HETATM  141  H64 UNL     1       4.195   2.247   2.750  1.00  0.00           H  
HETATM  142  H65 UNL     1       4.140   0.418  -1.066  1.00  0.00           H  
HETATM  143  H66 UNL     1       5.250  -1.323  -0.998  1.00  0.00           H  
HETATM  144  H67 UNL     1       4.511  -2.871  -1.085  1.00  0.00           H  
HETATM  145  H68 UNL     1       4.413  -4.136   0.190  1.00  0.00           H  
HETATM  146  H69 UNL     1       6.279  -4.059  -1.643  1.00  0.00           H  
HETATM  147  H70 UNL     1       7.564  -5.204  -0.235  1.00  0.00           H  
HETATM  148  H71 UNL     1       8.289  -3.221   0.196  1.00  0.00           H  
HETATM  149  H72 UNL     1       9.708  -3.327  -0.680  1.00  0.00           H  
HETATM  150  H73 UNL     1      11.614  -2.064  -0.608  1.00  0.00           H  
HETATM  151  H74 UNL     1      11.870  -0.177  -2.992  1.00  0.00           H  
HETATM  152  H75 UNL     1      11.836   0.228  -1.265  1.00  0.00           H  
HETATM  153  H76 UNL     1      14.035  -0.040  -2.423  1.00  0.00           H  
HETATM  154  H77 UNL     1      12.479  -3.770  -1.756  1.00  0.00           H  
HETATM  155  H78 UNL     1      13.827  -3.182  -3.319  1.00  0.00           H  
HETATM  156  H79 UNL     1      10.862  -2.969  -4.283  1.00  0.00           H  
HETATM  157  H80 UNL     1      12.643  -4.790  -3.896  1.00  0.00           H  
HETATM  158  H81 UNL     1       8.953  -4.013  -3.529  1.00  0.00           H  
HETATM  159  H82 UNL     1      10.371  -5.819  -2.748  1.00  0.00           H  
HETATM  160  H83 UNL     1       7.622  -0.650  -0.490  1.00  0.00           H  
HETATM  161  H84 UNL     1       7.266  -2.270   1.839  1.00  0.00           H  
HETATM  162  H85 UNL     1       6.182   2.307   0.047  1.00  0.00           H  
HETATM  163  H86 UNL     1       7.071   1.475  -1.701  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3    4   76
CONECT    3   81   82   83
CONECT    4    5   84   85
CONECT    5    6   52   86
CONECT    6    7    7   48
CONECT    7    8   87
CONECT    8    9   88   89
CONECT    9   10   46   90
CONECT   10   11   12   43
CONECT   11   91   92   93
CONECT   12   13   94   95
CONECT   13   14   96   97
CONECT   14   15   39   98
CONECT   15   16
CONECT   16   17   26   99
CONECT   17   18
CONECT   18   19   22  100
CONECT   19   20   20   21
CONECT   21  101
CONECT   22   23   24  102
CONECT   23  103
CONECT   24   25   26  104
CONECT   25  105
CONECT   26   27  106
CONECT   27   28
CONECT   28   29   37  107
CONECT   29   30
CONECT   30   31   33  108
CONECT   31   32  109  110
CONECT   32  111
CONECT   33   34   35  112
CONECT   34  113
CONECT   35   36   37  114
CONECT   36  115
CONECT   37   38  116
CONECT   38  117
CONECT   39   40   41   43
CONECT   40  118  119  120
CONECT   41   42  121  122
CONECT   42  123
CONECT   43   44  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47   48
CONECT   47  129  130  131
CONECT   48   49   50
CONECT   49  132  133  134
CONECT   50   51  135  136
CONECT   51   52  137  138
CONECT   52   53   54
CONECT   53  139  140  141
CONECT   54   55   76  142
CONECT   55   56
CONECT   56   57   74  143
CONECT   57   58
CONECT   58   59  144  145
CONECT   59   60   61  146
CONECT   60  147
CONECT   61   62   74  148
CONECT   62   63
CONECT   63   64   72  149
CONECT   64   65
CONECT   65   66   68  150
CONECT   66   67  151  152
CONECT   67  153
CONECT   68   69   70  154
CONECT   69  155
CONECT   70   71   72  156
CONECT   71  157
CONECT   72   73  158
CONECT   73  159
CONECT   74   75  160
CONECT   75  161
CONECT   76   77  162
CONECT   77  163
END
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SMILES for HMDB0038607 (Soyasaponin A2)

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O
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INCHI for HMDB0038607 (Soyasaponin A2)

InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC53H86O24
Average Molecular Weight1107.2355
Monoisotopic Molecular Weight1106.55090368
IUPAC Name6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number78693-93-3
SMILES
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O
InChI Identifier
InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)
InChI KeyQSWYVJWAKZGGIL-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
  • Pyran
  • Hydroxy acid
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • 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 Point231 - 232 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB017998
KNApSAcK IDC00019004
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15588627
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.