Hmdb loader

Showing metabocard for Soyasaponin bg (HMDB0038721)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:03:32 UTC
Update Date2022-03-07 02:55:53 UTC
HMDB IDHMDB0038721
Secondary Accession Numbers
  • HMDB38721
Metabolite Identification
Common NameSoyasaponin bg
DescriptionSoyasaponin bg 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 bg.
Structure
Data?1563863246
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038721 (Soyasaponin bg)

  Mrv0541 02241216312D          

 75 83  0  0  0  0            999 V2000
    3.9294    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6430    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    4.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    5.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866    4.1247    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 HMDB0038721 (Soyasaponin bg)

HMDB0038721
     RDKit          3D
Soyasaponin bg
159167  0  0  0  0  0  0  0  0999 V2000
   12.9309    2.2550    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481    1.2189    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2694    0.5776    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4471    0.8371    3.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3172   -0.4329    2.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -1.4107    3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931   -0.2281    2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153   -0.0265    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125    0.4148    0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827   -0.3406   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324    0.3130   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -0.7219   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8142    0.0418   -3.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6579   -1.2855   -2.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3621    0.7299   -2.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4987    1.4299   -2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5410    1.0661   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    2.2408   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    0.3709   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    1.5632   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    1.3846   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.1641   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    0.7145   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.2327   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.4608    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.8935   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844    0.4621    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9288   -1.5440    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    0.9233    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    1.7351    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038721 (Soyasaponin bg)

  Mrv0541 02241216312D          

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 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038721

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)

> <INCHI_KEY>
ONAAMCDHQSWPDU-UHFFFAOYSA-N

> <FORMULA>
C54H84O21

> <MOLECULAR_WEIGHT>
1069.2322

> <EXACT_MASS>
1068.55050975

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
114.84824544433687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-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)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.6207269969999996

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.131850737529795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317889107802729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989604

> <JCHEM_POLAR_SURFACE_AREA>
330.51000000000005

> <JCHEM_REFRACTIVITY>
261.7791000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-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)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038721 (Soyasaponin bg)

HMDB0038721
     RDKit          3D
Soyasaponin bg
159167  0  0  0  0  0  0  0  0999 V2000
   12.9309    2.2550    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481    1.2189    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2694    0.5776    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4471    0.8371    3.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3172   -0.4329    2.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -1.4107    3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931   -0.2281    2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153   -0.0265    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125    0.4148    0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827   -0.3406   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324    0.3130   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265   -0.7219   -2.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5684   -1.4639   -3.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    0.0418   -3.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -1.7073   -2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -1.6142   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.4386   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -2.4192   -1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -2.3406   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -0.9481   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -0.8114   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -0.8775   -2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -2.0282   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -2.0028   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.7402    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.7454    0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981   -0.8323    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -2.0318    2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -2.2203    3.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8268   -3.1026    4.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0969   -3.4428    5.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6399   -3.5449    3.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -1.0602    4.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -1.1938    5.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    0.3079    4.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849    1.2309    4.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    0.3378    2.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1125    0.3659    2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    1.3628    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2401    2.2430    2.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7723    3.3740    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7210    4.1931    1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3312    5.3796    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8366    3.0302    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0093    3.6615    1.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0257    1.5170    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0986    1.0128    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6896    0.9244    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078    1.3927   -0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4748    0.4225   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305    0.0633   -2.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3734   -1.2265   -2.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -1.6184   -3.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858   -1.4399   -3.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8564   -2.8020   -3.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188   -0.6258   -3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6579   -1.2855   -2.6372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3621    0.7299   -2.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4987    1.4299   -2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.5173    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    1.5579    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    1.0661   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    2.2408   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    0.3709   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432    1.5632   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    1.3846   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.1641   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    0.7145   -2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.2327   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.4608    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.8935   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844    0.4621    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -0.7498    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288   -1.5440    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    0.9233    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    1.7351    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4867    2.8999    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    2.8285    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830    1.1274    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    0.6835    3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594   -1.1372    2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0798   -0.9861    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901   -1.2511   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    1.2705   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    0.5826   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -2.4789   -2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033   -0.9553   -2.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587   -1.5630   -4.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.7592   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    0.5497   -4.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367   -0.6893   -4.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -1.6737   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579   -2.7532   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678   -2.6778   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -3.3631   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -2.6849   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -3.0572   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.0073   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8446    0.1021   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.3873   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.9178   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -2.0026    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8358    4.4168    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4435    5.9794    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782    3.2772   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6837    3.4032    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1277    1.3312    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8001    0.7302    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7992   -0.1818    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2621   -1.4523   -4.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -2.7038   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -0.9787   -3.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1171   -1.3440   -4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5990   -2.8682   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1872   -0.4319   -4.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7020   -0.9677   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7641    1.2753   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2938    0.8206   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    1.0637    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    2.2383    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    2.1922    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4736    1.4191   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067    0.3457   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    2.9223   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    0.1415    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.5793   -1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    2.5432   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    2.2893   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    1.3681    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    0.7161   -3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    0.0901   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    1.7858   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    0.4868    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.2016    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.8743    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    1.2153   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.7229    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    1.3419    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    0.3990    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0033   -0.8703    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849   -2.0909    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -2.3022    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END
Download

PDB for HMDB0038721 (Soyasaponin bg)

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       7.335   7.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.335   6.159   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.667   5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.001   6.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.001   7.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.334   8.469   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.334  10.009   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.668   7.699   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.003   8.469   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.666   7.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.666   6.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.000   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.999   6.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.000   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.666   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.002   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.334   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.334   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.668   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.003   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.335   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.335  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.670  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.670  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.335  -3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.335  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.003  -6.159   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.668  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.003   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.335   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.335   5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.003   6.159   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.002   3.850   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.670   3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.670   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.002   0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.668  -8.469   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.003  -7.699   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.335  -8.469   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.335 -10.009   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.670   6.159   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.002  -0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -11.336  -1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.671  -0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -14.003  -1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.002  -8.469   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.670  -7.699   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.670  -6.159   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.999   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.665   0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.002   0.770   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.011  -0.410   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.990  -0.410   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.464  -1.855   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.991   9.650   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.000   8.469   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.010   9.650   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -12.671  -3.850   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -11.336  -3.080   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -10.002  -3.850   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -10.002  -5.390   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.334   5.390   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      12.668   6.159   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.003   5.390   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.087   1.992   0.000  0.00  0.00           C+0
CONECT    1    2   66                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   72                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   73                                                  
CONECT    9    8                                                            
CONECT   10   11   66                                                       
CONECT   11   10   12   14                                                  
CONECT   12    2   11   13   19                                             
CONECT   13   12                                                            
CONECT   14   11   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   21   58   75                                             
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   14   18   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   17   23   25   60                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   61                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   57                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   30   43   45                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   36   46   48                                                  
CONECT   48   47   49   56                                                  
CONECT   49   48                                                            
CONECT   50   40                                                            
CONECT   51   32   52                                                       
CONECT   52   51   53   69                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   48   55   57                                                  
CONECT   57   35   56                                                       
CONECT   58   18   59                                                       
CONECT   59   58   60                                                       
CONECT   60   24   59   61                                                  
CONECT   61   27   60   62   63                                             
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63                                                            
CONECT   65   66                                                            
CONECT   66    1   10   65   67                                             
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   52   68   70                                                  
CONECT   70   33   69   71                                                  
CONECT   71   70                                                            
CONECT   72    4   73                                                       
CONECT   73    8   72   74                                                  
CONECT   74   73                                                            
CONECT   75   18                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  166    0
END
Download

3D PDB for HMDB0038721 (Soyasaponin bg)

COMPND    HMDB0038721
HETATM    1  C1  UNL     1      12.931   2.255   0.853  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.948   1.219   1.317  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.269   0.578   2.431  1.00  0.00           C  
HETATM    4  O1  UNL     1      13.447   0.837   3.143  1.00  0.00           O  
HETATM    5  C4  UNL     1      11.317  -0.433   2.891  1.00  0.00           C  
HETATM    6  O2  UNL     1      11.721  -1.411   3.562  1.00  0.00           O  
HETATM    7  C5  UNL     1       9.893  -0.228   2.522  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.815  -0.026   1.050  1.00  0.00           C  
HETATM    9  O3  UNL     1       8.613   0.415   0.559  1.00  0.00           O  
HETATM   10  C7  UNL     1       7.983  -0.341  -0.375  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.832   0.313  -1.734  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.326  -0.722  -2.668  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.568  -1.464  -3.207  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.814   0.042  -3.906  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.356  -1.707  -2.169  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.835  -1.614  -0.786  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.369  -1.439  -0.699  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.583  -2.419  -1.110  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.099  -2.341  -1.060  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.597  -0.948  -1.407  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.139  -0.811  -1.147  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.636  -0.878  -2.434  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.325  -2.028  -0.331  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.795  -2.003  -0.068  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.199  -0.740   0.651  1.00  0.00           C  
HETATM   26  O4  UNL     1      -3.596  -0.745   0.834  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.998  -0.832   2.119  1.00  0.00           C  
HETATM   28  O5  UNL     1      -4.600  -2.032   2.473  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.620  -2.220   3.832  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.827  -3.103   4.093  1.00  0.00           C  
HETATM   31  O6  UNL     1      -6.097  -3.443   5.272  1.00  0.00           O  
HETATM   32  O7  UNL     1      -6.640  -3.545   3.073  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.710  -1.060   4.731  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.692  -1.194   5.722  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.532   0.308   4.162  1.00  0.00           C  
HETATM   36  O9  UNL     1      -5.285   1.231   4.843  1.00  0.00           O  
HETATM   37  C28 UNL     1      -4.803   0.338   2.661  1.00  0.00           C  
HETATM   38  O10 UNL     1      -6.112   0.366   2.360  1.00  0.00           O  
HETATM   39  C29 UNL     1      -6.623   1.363   1.561  1.00  0.00           C  
HETATM   40  O11 UNL     1      -7.240   2.243   2.505  1.00  0.00           O  
HETATM   41  C30 UNL     1      -7.772   3.374   1.954  1.00  0.00           C  
HETATM   42  C31 UNL     1      -6.721   4.193   1.276  1.00  0.00           C  
HETATM   43  O12 UNL     1      -7.331   5.380   0.770  1.00  0.00           O  
HETATM   44  C32 UNL     1      -8.837   3.030   0.909  1.00  0.00           C  
HETATM   45  O13 UNL     1     -10.009   3.662   1.214  1.00  0.00           O  
HETATM   46  C33 UNL     1      -9.026   1.517   1.042  1.00  0.00           C  
HETATM   47  O14 UNL     1     -10.099   1.013   0.392  1.00  0.00           O  
HETATM   48  C34 UNL     1      -7.690   0.924   0.624  1.00  0.00           C  
HETATM   49  O15 UNL     1      -7.408   1.393  -0.669  1.00  0.00           O  
HETATM   50  C35 UNL     1      -7.475   0.422  -1.633  1.00  0.00           C  
HETATM   51  O16 UNL     1      -6.231   0.063  -2.196  1.00  0.00           O  
HETATM   52  C36 UNL     1      -6.373  -1.227  -2.685  1.00  0.00           C  
HETATM   53  C37 UNL     1      -5.086  -1.618  -3.401  1.00  0.00           C  
HETATM   54  C38 UNL     1      -7.486  -1.440  -3.651  1.00  0.00           C  
HETATM   55  O17 UNL     1      -7.856  -2.802  -3.551  1.00  0.00           O  
HETATM   56  C39 UNL     1      -8.719  -0.626  -3.427  1.00  0.00           C  
HETATM   57  O18 UNL     1      -9.658  -1.285  -2.637  1.00  0.00           O  
HETATM   58  C40 UNL     1      -8.362   0.730  -2.802  1.00  0.00           C  
HETATM   59  O19 UNL     1      -9.499   1.430  -2.544  1.00  0.00           O  
HETATM   60  C41 UNL     1      -1.660   0.517   0.067  1.00  0.00           C  
HETATM   61  C42 UNL     1      -1.681   1.558   1.206  1.00  0.00           C  
HETATM   62  C43 UNL     1      -2.541   1.066  -1.004  1.00  0.00           C  
HETATM   63  O20 UNL     1      -2.010   2.241  -1.538  1.00  0.00           O  
HETATM   64  C44 UNL     1      -0.231   0.371  -0.294  1.00  0.00           C  
HETATM   65  C45 UNL     1       0.443   1.563  -0.859  1.00  0.00           C  
HETATM   66  C46 UNL     1       1.910   1.385  -0.428  1.00  0.00           C  
HETATM   67  C47 UNL     1       2.507   0.164  -1.044  1.00  0.00           C  
HETATM   68  C48 UNL     1       3.139   0.715  -2.346  1.00  0.00           C  
HETATM   69  C49 UNL     1       3.685  -0.233  -0.181  1.00  0.00           C  
HETATM   70  C50 UNL     1       3.315  -0.461   1.255  1.00  0.00           C  
HETATM   71  C51 UNL     1       4.701   0.894  -0.170  1.00  0.00           C  
HETATM   72  C52 UNL     1       5.884   0.462   0.630  1.00  0.00           C  
HETATM   73  C53 UNL     1       6.606  -0.750   0.164  1.00  0.00           C  
HETATM   74  C54 UNL     1       6.929  -1.544   1.420  1.00  0.00           C  
HETATM   75  O21 UNL     1      10.789   0.923   0.667  1.00  0.00           O  
HETATM   76  H1  UNL     1      13.826   1.735   0.454  1.00  0.00           H  
HETATM   77  H2  UNL     1      12.487   2.900   0.092  1.00  0.00           H  
HETATM   78  H3  UNL     1      13.324   2.828   1.742  1.00  0.00           H  
HETATM   79  H4  UNL     1      14.283   1.127   2.652  1.00  0.00           H  
HETATM   80  H5  UNL     1       9.562   0.684   3.098  1.00  0.00           H  
HETATM   81  H6  UNL     1       9.359  -1.137   2.897  1.00  0.00           H  
HETATM   82  H7  UNL     1      10.080  -0.986   0.559  1.00  0.00           H  
HETATM   83  H8  UNL     1       8.590  -1.251  -0.579  1.00  0.00           H  
HETATM   84  H9  UNL     1       7.298   1.270  -1.725  1.00  0.00           H  
HETATM   85  H10 UNL     1       8.886   0.583  -2.039  1.00  0.00           H  
HETATM   86  H11 UNL     1       8.627  -2.479  -2.717  1.00  0.00           H  
HETATM   87  H12 UNL     1       9.503  -0.955  -2.921  1.00  0.00           H  
HETATM   88  H13 UNL     1       8.559  -1.563  -4.295  1.00  0.00           H  
HETATM   89  H14 UNL     1       6.050   0.759  -3.617  1.00  0.00           H  
HETATM   90  H15 UNL     1       7.748   0.550  -4.294  1.00  0.00           H  
HETATM   91  H16 UNL     1       6.537  -0.689  -4.679  1.00  0.00           H  
HETATM   92  H17 UNL     1       5.472  -1.674  -2.887  1.00  0.00           H  
HETATM   93  H18 UNL     1       6.758  -2.753  -2.390  1.00  0.00           H  
HETATM   94  H19 UNL     1       5.968  -2.678  -0.372  1.00  0.00           H  
HETATM   95  H20 UNL     1       3.994  -3.363  -1.515  1.00  0.00           H  
HETATM   96  H21 UNL     1       1.806  -2.685  -0.051  1.00  0.00           H  
HETATM   97  H22 UNL     1       1.722  -3.057  -1.848  1.00  0.00           H  
HETATM   98  H23 UNL     1       1.668  -1.007  -2.557  1.00  0.00           H  
HETATM   99  H24 UNL     1      -1.536  -1.476  -2.432  1.00  0.00           H  
HETATM  100  H25 UNL     1      -0.845   0.102  -2.884  1.00  0.00           H  
HETATM  101  H26 UNL     1       0.037  -1.387  -3.195  1.00  0.00           H  
HETATM  102  H27 UNL     1      -0.082  -2.918  -0.928  1.00  0.00           H  
HETATM  103  H28 UNL     1       0.134  -2.003   0.684  1.00  0.00           H  
HETATM  104  H29 UNL     1      -1.949  -2.820   0.712  1.00  0.00           H  
HETATM  105  H30 UNL     1      -2.453  -2.298  -0.879  1.00  0.00           H  
HETATM  106  H31 UNL     1      -1.765  -0.813   1.690  1.00  0.00           H  
HETATM  107  H32 UNL     1      -3.046  -0.844   2.744  1.00  0.00           H  
HETATM  108  H33 UNL     1      -3.749  -2.886   4.153  1.00  0.00           H  
HETATM  109  H34 UNL     1      -6.299  -3.502   2.132  1.00  0.00           H  
HETATM  110  H35 UNL     1      -5.647  -1.137   5.348  1.00  0.00           H  
HETATM  111  H36 UNL     1      -3.002  -1.827   5.408  1.00  0.00           H  
HETATM  112  H37 UNL     1      -3.465   0.586   4.270  1.00  0.00           H  
HETATM  113  H38 UNL     1      -6.222   0.966   4.849  1.00  0.00           H  
HETATM  114  H39 UNL     1      -4.322   1.230   2.255  1.00  0.00           H  
HETATM  115  H40 UNL     1      -5.887   1.997   1.086  1.00  0.00           H  
HETATM  116  H41 UNL     1      -8.286   4.015   2.712  1.00  0.00           H  
HETATM  117  H42 UNL     1      -6.328   3.721   0.324  1.00  0.00           H  
HETATM  118  H43 UNL     1      -5.836   4.417   1.889  1.00  0.00           H  
HETATM  119  H44 UNL     1      -7.444   5.979   1.527  1.00  0.00           H  
HETATM  120  H45 UNL     1      -8.478   3.277  -0.108  1.00  0.00           H  
HETATM  121  H46 UNL     1     -10.684   3.403   0.515  1.00  0.00           H  
HETATM  122  H47 UNL     1      -9.128   1.331   2.137  1.00  0.00           H  
HETATM  123  H48 UNL     1     -10.800   0.730   1.027  1.00  0.00           H  
HETATM  124  H49 UNL     1      -7.799  -0.182   0.501  1.00  0.00           H  
HETATM  125  H50 UNL     1      -7.800  -0.527  -1.116  1.00  0.00           H  
HETATM  126  H51 UNL     1      -6.460  -1.946  -1.826  1.00  0.00           H  
HETATM  127  H52 UNL     1      -5.262  -1.452  -4.505  1.00  0.00           H  
HETATM  128  H53 UNL     1      -4.881  -2.704  -3.297  1.00  0.00           H  
HETATM  129  H54 UNL     1      -4.240  -0.979  -3.130  1.00  0.00           H  
HETATM  130  H55 UNL     1      -7.117  -1.344  -4.715  1.00  0.00           H  
HETATM  131  H56 UNL     1      -8.599  -2.868  -2.905  1.00  0.00           H  
HETATM  132  H57 UNL     1      -9.187  -0.432  -4.411  1.00  0.00           H  
HETATM  133  H58 UNL     1      -9.702  -0.968  -1.717  1.00  0.00           H  
HETATM  134  H59 UNL     1      -7.764   1.275  -3.576  1.00  0.00           H  
HETATM  135  H60 UNL     1     -10.294   0.821  -2.534  1.00  0.00           H  
HETATM  136  H61 UNL     1      -1.832   1.064   2.176  1.00  0.00           H  
HETATM  137  H62 UNL     1      -2.523   2.238   0.987  1.00  0.00           H  
HETATM  138  H63 UNL     1      -0.766   2.192   1.197  1.00  0.00           H  
HETATM  139  H64 UNL     1      -3.474   1.419  -0.460  1.00  0.00           H  
HETATM  140  H65 UNL     1      -2.907   0.346  -1.723  1.00  0.00           H  
HETATM  141  H66 UNL     1      -2.703   2.922  -1.714  1.00  0.00           H  
HETATM  142  H67 UNL     1       0.276   0.142   0.702  1.00  0.00           H  
HETATM  143  H68 UNL     1       0.486   1.579  -1.968  1.00  0.00           H  
HETATM  144  H69 UNL     1       0.136   2.543  -0.529  1.00  0.00           H  
HETATM  145  H70 UNL     1       2.473   2.289  -0.712  1.00  0.00           H  
HETATM  146  H71 UNL     1       1.882   1.368   0.677  1.00  0.00           H  
HETATM  147  H72 UNL     1       2.344   0.716  -3.152  1.00  0.00           H  
HETATM  148  H73 UNL     1       3.934   0.090  -2.724  1.00  0.00           H  
HETATM  149  H74 UNL     1       3.396   1.786  -2.240  1.00  0.00           H  
HETATM  150  H75 UNL     1       3.397   0.487   1.824  1.00  0.00           H  
HETATM  151  H76 UNL     1       4.012  -1.202   1.696  1.00  0.00           H  
HETATM  152  H77 UNL     1       2.312  -0.874   1.419  1.00  0.00           H  
HETATM  153  H78 UNL     1       5.010   1.215  -1.153  1.00  0.00           H  
HETATM  154  H79 UNL     1       4.213   1.723   0.392  1.00  0.00           H  
HETATM  155  H80 UNL     1       6.592   1.342   0.647  1.00  0.00           H  
HETATM  156  H81 UNL     1       5.538   0.399   1.706  1.00  0.00           H  
HETATM  157  H82 UNL     1       7.003  -0.870   2.306  1.00  0.00           H  
HETATM  158  H83 UNL     1       7.885  -2.091   1.269  1.00  0.00           H  
HETATM  159  H84 UNL     1       6.119  -2.302   1.536  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3    3   75
CONECT    3    4    5
CONECT    4   79
CONECT    5    6    6    7
CONECT    7    8   80   81
CONECT    8    9   75   82
CONECT    9   10
CONECT   10   11   73   83
CONECT   11   12   84   85
CONECT   12   13   14   15
CONECT   13   86   87   88
CONECT   14   89   90   91
CONECT   15   16   92   93
CONECT   16   17   73   94
CONECT   17   18   18   69
CONECT   18   19   95
CONECT   19   20   96   97
CONECT   20   21   67   98
CONECT   21   22   23   64
CONECT   22   99  100  101
CONECT   23   24  102  103
CONECT   24   25  104  105
CONECT   25   26   60  106
CONECT   26   27
CONECT   27   28   37  107
CONECT   28   29
CONECT   29   30   33  108
CONECT   30   31   31   32
CONECT   32  109
CONECT   33   34   35  110
CONECT   34  111
CONECT   35   36   37  112
CONECT   36  113
CONECT   37   38  114
CONECT   38   39
CONECT   39   40   48  115
CONECT   40   41
CONECT   41   42   44  116
CONECT   42   43  117  118
CONECT   43  119
CONECT   44   45   46  120
CONECT   45  121
CONECT   46   47   48  122
CONECT   47  123
CONECT   48   49  124
CONECT   49   50
CONECT   50   51   58  125
CONECT   51   52
CONECT   52   53   54  126
CONECT   53  127  128  129
CONECT   54   55   56  130
CONECT   55  131
CONECT   56   57   58  132
CONECT   57  133
CONECT   58   59  134
CONECT   59  135
CONECT   60   61   62   64
CONECT   61  136  137  138
CONECT   62   63  139  140
CONECT   63  141
CONECT   64   65  142
CONECT   65   66  143  144
CONECT   66   67  145  146
CONECT   67   68   69
CONECT   68  147  148  149
CONECT   69   70   71
CONECT   70  150  151  152
CONECT   71   72  153  154
CONECT   72   73  155  156
CONECT   73   74
CONECT   74  157  158  159
END
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SMILES for HMDB0038721 (Soyasaponin bg)

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0038721 (Soyasaponin bg)

InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Chromosaponin IHMDB
Soyasaponin VIHMDB
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-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)oxane-2-carboxylateGenerator
Soyasaponin betagMeSH
3-O-(Rhamnopyranosyl-1-2-galactopyranosyl-1-2-glucuronopyranosyl-1-)-22-O-(3'-hydroxy-2'-methyl-5',6'-dihydro-4'-pyrone-6'-)-3,22,24-trihydroxyolean-12-eneMeSH
Soyasaponin beta gMeSH
Soyasaponin BGMeSH
Chemical FormulaC54H84O21
Average Molecular Weight1069.2322
Monoisotopic Molecular Weight1068.55050975
IUPAC Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-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)oxane-2-carboxylic acid
Traditional Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-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)oxane-2-carboxylic acid
CAS Registry Number143519-54-4
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)
InChI KeyONAAMCDHQSWPDU-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
  • Oligosaccharide
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dihydropyranone
  • Pyran
  • Fatty acyl
  • Oxane
  • Hydroxy acid
  • Vinylogous ester
  • Secondary alcohol
  • Ketone
  • Cyclic ketone
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Acetal
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organic oxide
  • 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 Point210 - 212 °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
  • 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 IDFDB018129
KNApSAcK IDC00055479
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74376401
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.