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Showing metabocard for Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester (HMDB0039292)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:41:48 UTC
Update Date2022-03-07 02:56:09 UTC
HMDB IDHMDB0039292
Secondary Accession Numbers
  • HMDB39292
Metabolite Identification
Common NameMedicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester
DescriptionMedicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 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 Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester.
Structure
Data?1563863348
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039292 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)


  Mrv0541 05061310592D          

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M  END
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3D MOL for HMDB0039292 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)

HMDB0039292
     RDKit          3D
Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(...
156164  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0039292 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)


  Mrv0541 05061310592D          

 76 84  0  0  0  0            999 V2000
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    3.3322    6.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8138    2.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993    1.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039292

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)

> <INCHI_KEY>
RPWKGRUCXRZSSG-UHFFFAOYSA-N

> <FORMULA>
C52H80O24

> <MOLECULAR_WEIGHT>
1089.1772

> <EXACT_MASS>
1088.503953488

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
109.84633926775668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-0.24109821633333087

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224303355839638

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2539989466176187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865009324158233

> <JCHEM_POLAR_SURFACE_AREA>
388.04000000000013

> <JCHEM_REFRACTIVITY>
252.7730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039292 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)

HMDB0039292
     RDKit          3D
Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(...
156164  0  0  0  0  0  0  0  0999 V2000
    8.7907   -0.9248   -2.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    0.4567   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    0.4489   -1.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680   -0.1890   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -1.4481   -0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -1.5778    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.6587   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -1.7548    0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.7597    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    0.2321    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -0.7005    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -0.9964    3.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.4447    3.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -3.4048    2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -3.4654    3.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -4.7854    2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -3.0219    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -1.5966    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -1.1563    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179   -1.9971    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861   -1.6540   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -0.1978   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922    0.1403   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -0.2874    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350   -0.6562   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854   -0.3356   -1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8020   -0.3115   -3.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9702    0.8821   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1013    1.3525   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2658    1.2992   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8078    2.5491   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7017    2.2508    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7938    3.3269    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1550    4.3874    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5840    3.1865    2.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0042    1.8762   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7166    3.0414   -0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6885    1.2311   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6886    0.2791   -1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3638    0.4652   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1356   -0.0130   -2.9399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9963    2.0011   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1135    2.8579   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3515    2.8937    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2454    2.5907    0.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629    4.1289    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666    1.5603   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    2.4625   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675    2.1227   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3586    0.5996    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.2178    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.0262   -1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    1.1580    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.7079    1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -2.7164   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -3.8999   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -4.0022    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   -5.1519    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719   -2.8111    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -3.1755    1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406   -0.3269    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840   -0.4130    2.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    1.0267    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173    1.1082    1.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2969    1.1531   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271    0.5285   -0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5004    1.3539   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8468    0.8682   -2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5998    1.7920   -3.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8935    2.1454   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8154    1.1243   -2.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6313    2.5289   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8173    2.6911   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7708    1.3942   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590    1.5252    0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407   -1.0819   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -1.7405   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -1.1065   -3.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831    1.0559   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    0.4095    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.6568    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -0.6799   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.4454    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.6482    3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -2.7097    3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.5776    4.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -4.3358    4.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -3.5474    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -2.5501    4.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -4.7820    3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -5.5495    3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -5.0610    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -3.6756    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -3.2073    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -1.5926    2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -2.9955    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269   -2.1171    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -2.1940   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    0.0544   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878   -1.0365    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5142    0.5048    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8337   -1.7198   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0638   -1.2101   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5604   -0.8790   -3.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1406    2.9415   -2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470    2.3896   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2979    4.9220   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    1.6045   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    2.6367    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    3.4812   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    2.4648   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    2.8103    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    1.1349    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    1.2645    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201   -0.3707    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.8267   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.9864   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.1350   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    1.4817   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    2.1593    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    1.3631    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    0.8066    2.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -4.2081   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -4.6863   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584   -4.1485    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -5.8859    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -2.5971    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829   -4.0221    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8269   -1.0889    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.4668    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    1.7974    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503    1.5913    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249    2.1982   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    2.3460   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8823    1.3664   -4.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0238    2.7264   -3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3249    3.0148   -3.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5043    1.3355   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0156    3.4446   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5827    2.9228    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3738    0.4615   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8327    0.6732    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 76156  1  0
M  END
Download

PDB for HMDB0039292 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.220   8.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.459  11.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.439  11.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.118   6.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.117   4.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.485   6.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.462   1.322   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.450   7.892   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.784   7.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.784   2.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.450   3.272   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.116   9.432   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.783   4.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.116   7.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.449   5.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.783   9.432   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.451   5.582   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.888   8.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.885   4.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.886   9.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.117   7.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.783   7.892   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.785   4.812   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.221   9.431   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.219   4.811   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.784   5.582   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.118   3.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.221  10.972   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.219   6.352   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -19.120   3.271   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.120   4.812   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.553  11.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.887  11.742   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.786   2.502   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.219  10.972   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.886  10.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.786   5.582   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.885   7.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.785   3.272   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.786   7.122   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.554  10.972   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.219   9.432   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.452   3.272   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.448   6.352   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.441   1.322   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.116   6.352   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.449  10.202   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.118   4.812   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.117   5.582   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.450   4.812   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.451   2.502   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.449   7.122   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -15.119   5.581   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.555   8.662   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.553   4.042   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.555  11.742   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.553   7.122   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -20.453   2.501   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -20.453   5.582   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.553  13.282   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.887  13.282   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -17.786   0.962   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.885  11.742   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -16.452   7.892   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -19.120   7.892   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -14.958   1.589   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -12.915  -0.125   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -3.116   4.812   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       7.554   9.432   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.448   4.812   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.553   8.662   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       6.220  11.742   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -16.452   4.811   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.885   8.662   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -15.119   2.502   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.782   7.122   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   47                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8    9   21                                                       
CONECT    9    8   26                                                       
CONECT   10   11   27                                                       
CONECT   11   10   50                                                       
CONECT   12   14   47                                                       
CONECT   13   15   49                                                       
CONECT   14   12   52                                                       
CONECT   15   13   52                                                       
CONECT   16   22   47                                                       
CONECT   17   23   48                                                       
CONECT   18   24   69                                                       
CONECT   19   25   70                                                       
CONECT   20    1   36   71                                                  
CONECT   21    8   22   49                                                  
CONECT   22   16   21   52                                                  
CONECT   23   17   39   53                                                  
CONECT   24   18   28   54                                                  
CONECT   25   19   29   55                                                  
CONECT   26    9   48   50                                                  
CONECT   27   10   48   51                                                  
CONECT   28   24   33   56                                                  
CONECT   29   25   38   57                                                  
CONECT   30   31   34   58                                                  
CONECT   31   30   37   59                                                  
CONECT   32   35   36   60                                                  
CONECT   33   28   41   61                                                  
CONECT   34   30   43   62                                                  
CONECT   35   32   42   63                                                  
CONECT   36   20   32   72                                                  
CONECT   37   31   40   73                                                  
CONECT   38   29   44   74                                                  
CONECT   39   23   51   75                                                  
CONECT   40   37   64   65                                                  
CONECT   41   33   69   72                                                  
CONECT   42   35   71   74                                                  
CONECT   43   34   73   75                                                  
CONECT   44   38   70   76                                                  
CONECT   45   51   66   67                                                  
CONECT   46   52   68   76                                                  
CONECT   47    2    3   12   16                                             
CONECT   48    4   17   26   27                                             
CONECT   49    5   13   21   50                                             
CONECT   50    6   11   26   49                                             
CONECT   51    7   27   39   45                                             
CONECT   52   14   15   22   46                                             
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   40                                                            
CONECT   65   40                                                            
CONECT   66   45                                                            
CONECT   67   45                                                            
CONECT   68   46                                                            
CONECT   69   18   41                                                       
CONECT   70   19   44                                                       
CONECT   71   20   42                                                       
CONECT   72   36   41                                                       
CONECT   73   37   43                                                       
CONECT   74   38   42                                                       
CONECT   75   39   43                                                       
CONECT   76   44   46                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END
Download

3D PDB for HMDB0039292 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)

COMPND    HMDB0039292
HETATM    1  C1  UNL     1       8.791  -0.925  -2.066  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.319   0.457  -1.720  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.027   0.449  -1.195  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.868  -0.189  -0.008  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.246  -1.448  -0.130  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.137  -1.578   0.664  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.879  -1.659  -0.178  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.800  -1.755   0.752  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.853  -0.760   0.888  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.034   0.232   0.092  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.727  -0.701   1.789  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.270  -0.996   3.197  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.539  -2.445   3.412  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.541  -3.405   2.885  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.632  -3.465   3.854  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.118  -4.785   2.798  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.026  -3.022   1.497  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.434  -1.597   1.611  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.517  -1.156   0.748  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.518  -1.997   0.507  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.686  -1.654  -0.364  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.919  -0.198  -0.532  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.392   0.140  -0.482  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.061  -0.287   0.765  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.035  -0.656  -1.637  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.485  -0.336  -1.783  1.00  0.00           C  
HETATM   27  O5  UNL     1      -7.802  -0.311  -3.139  1.00  0.00           O  
HETATM   28  C23 UNL     1      -7.970   0.882  -1.084  1.00  0.00           C  
HETATM   29  O6  UNL     1      -9.101   1.353  -1.798  1.00  0.00           O  
HETATM   30  C24 UNL     1     -10.266   1.299  -1.090  1.00  0.00           C  
HETATM   31  O7  UNL     1     -10.808   2.549  -0.755  1.00  0.00           O  
HETATM   32  C25 UNL     1     -11.702   2.251   0.303  1.00  0.00           C  
HETATM   33  C26 UNL     1     -11.794   3.327   1.281  1.00  0.00           C  
HETATM   34  O8  UNL     1     -11.155   4.387   1.115  1.00  0.00           O  
HETATM   35  O9  UNL     1     -12.584   3.186   2.397  1.00  0.00           O  
HETATM   36  C27 UNL     1     -13.004   1.876  -0.355  1.00  0.00           C  
HETATM   37  O10 UNL     1     -13.717   3.041  -0.571  1.00  0.00           O  
HETATM   38  C28 UNL     1     -12.688   1.231  -1.692  1.00  0.00           C  
HETATM   39  O11 UNL     1     -13.689   0.279  -1.906  1.00  0.00           O  
HETATM   40  C29 UNL     1     -11.364   0.465  -1.665  1.00  0.00           C  
HETATM   41  O12 UNL     1     -11.136  -0.013  -2.940  1.00  0.00           O  
HETATM   42  C30 UNL     1      -6.996   2.001  -1.002  1.00  0.00           C  
HETATM   43  C31 UNL     1      -7.114   2.858  -2.272  1.00  0.00           C  
HETATM   44  C32 UNL     1      -7.352   2.894   0.118  1.00  0.00           C  
HETATM   45  O13 UNL     1      -8.245   2.591   0.988  1.00  0.00           O  
HETATM   46  O14 UNL     1      -6.763   4.129   0.340  1.00  0.00           O  
HETATM   47  C33 UNL     1      -5.567   1.560  -0.898  1.00  0.00           C  
HETATM   48  C34 UNL     1      -4.743   2.463  -0.075  1.00  0.00           C  
HETATM   49  C35 UNL     1      -3.268   2.123  -0.024  1.00  0.00           C  
HETATM   50  C36 UNL     1      -3.051   0.674   0.326  1.00  0.00           C  
HETATM   51  C37 UNL     1      -3.359   0.600   1.808  1.00  0.00           C  
HETATM   52  C38 UNL     1      -1.614   0.218   0.127  1.00  0.00           C  
HETATM   53  C39 UNL     1      -1.298   0.026  -1.339  1.00  0.00           C  
HETATM   54  C40 UNL     1      -0.605   1.158   0.692  1.00  0.00           C  
HETATM   55  C41 UNL     1       0.172   0.708   1.868  1.00  0.00           C  
HETATM   56  O15 UNL     1       3.909  -2.716  -1.007  1.00  0.00           O  
HETATM   57  C42 UNL     1       4.326  -3.900  -0.503  1.00  0.00           C  
HETATM   58  C43 UNL     1       4.532  -4.002   0.972  1.00  0.00           C  
HETATM   59  O16 UNL     1       5.294  -5.152   1.298  1.00  0.00           O  
HETATM   60  C44 UNL     1       5.272  -2.811   1.500  1.00  0.00           C  
HETATM   61  O17 UNL     1       6.638  -3.175   1.525  1.00  0.00           O  
HETATM   62  C45 UNL     1       8.141  -0.327   0.814  1.00  0.00           C  
HETATM   63  O18 UNL     1       7.784  -0.413   2.144  1.00  0.00           O  
HETATM   64  C46 UNL     1       8.853   1.027   0.642  1.00  0.00           C  
HETATM   65  O19 UNL     1       9.817   1.108   1.598  1.00  0.00           O  
HETATM   66  C47 UNL     1       9.297   1.153  -0.783  1.00  0.00           C  
HETATM   67  O20 UNL     1      10.527   0.529  -0.937  1.00  0.00           O  
HETATM   68  C48 UNL     1      11.500   1.354  -1.493  1.00  0.00           C  
HETATM   69  O21 UNL     1      11.847   0.868  -2.784  1.00  0.00           O  
HETATM   70  C49 UNL     1      12.600   1.792  -3.459  1.00  0.00           C  
HETATM   71  C50 UNL     1      13.893   2.145  -2.749  1.00  0.00           C  
HETATM   72  O22 UNL     1      14.815   1.124  -2.746  1.00  0.00           O  
HETATM   73  C51 UNL     1      13.631   2.529  -1.311  1.00  0.00           C  
HETATM   74  O23 UNL     1      14.817   2.691  -0.637  1.00  0.00           O  
HETATM   75  C52 UNL     1      12.771   1.394  -0.723  1.00  0.00           C  
HETATM   76  O24 UNL     1      12.659   1.525   0.637  1.00  0.00           O  
HETATM   77  H1  UNL     1       9.841  -1.082  -1.705  1.00  0.00           H  
HETATM   78  H2  UNL     1       8.111  -1.741  -1.711  1.00  0.00           H  
HETATM   79  H3  UNL     1       8.866  -1.106  -3.171  1.00  0.00           H  
HETATM   80  H4  UNL     1       8.283   1.056  -2.646  1.00  0.00           H  
HETATM   81  H5  UNL     1       6.192   0.410   0.658  1.00  0.00           H  
HETATM   82  H6  UNL     1       4.970  -0.657   1.296  1.00  0.00           H  
HETATM   83  H7  UNL     1       3.739  -0.680  -0.726  1.00  0.00           H  
HETATM   84  H8  UNL     1       2.223  -0.445   3.320  1.00  0.00           H  
HETATM   85  H9  UNL     1       0.536  -0.648   3.949  1.00  0.00           H  
HETATM   86  H10 UNL     1       2.609  -2.710   3.160  1.00  0.00           H  
HETATM   87  H11 UNL     1       1.534  -2.578   4.543  1.00  0.00           H  
HETATM   88  H12 UNL     1      -0.535  -4.336   4.527  1.00  0.00           H  
HETATM   89  H13 UNL     1      -1.556  -3.547   3.257  1.00  0.00           H  
HETATM   90  H14 UNL     1      -0.715  -2.550   4.470  1.00  0.00           H  
HETATM   91  H15 UNL     1       2.100  -4.782   3.335  1.00  0.00           H  
HETATM   92  H16 UNL     1       0.479  -5.549   3.295  1.00  0.00           H  
HETATM   93  H17 UNL     1       1.356  -5.061   1.746  1.00  0.00           H  
HETATM   94  H18 UNL     1      -0.835  -3.676   1.333  1.00  0.00           H  
HETATM   95  H19 UNL     1       0.751  -3.207   0.705  1.00  0.00           H  
HETATM   96  H20 UNL     1      -0.943  -1.593   2.663  1.00  0.00           H  
HETATM   97  H21 UNL     1      -2.578  -2.996   0.924  1.00  0.00           H  
HETATM   98  H22 UNL     1      -4.627  -2.117   0.071  1.00  0.00           H  
HETATM   99  H23 UNL     1      -3.533  -2.194  -1.317  1.00  0.00           H  
HETATM  100  H24 UNL     1      -3.620   0.054  -1.594  1.00  0.00           H  
HETATM  101  H25 UNL     1      -6.888  -1.036   0.566  1.00  0.00           H  
HETATM  102  H26 UNL     1      -6.514   0.505   1.379  1.00  0.00           H  
HETATM  103  H27 UNL     1      -5.405  -0.864   1.468  1.00  0.00           H  
HETATM  104  H28 UNL     1      -5.454  -0.362  -2.531  1.00  0.00           H  
HETATM  105  H29 UNL     1      -5.834  -1.720  -1.439  1.00  0.00           H  
HETATM  106  H30 UNL     1      -8.064  -1.210  -1.356  1.00  0.00           H  
HETATM  107  H31 UNL     1      -8.560  -0.879  -3.364  1.00  0.00           H  
HETATM  108  H32 UNL     1      -8.392   0.626  -0.091  1.00  0.00           H  
HETATM  109  H33 UNL     1     -10.028   0.843  -0.079  1.00  0.00           H  
HETATM  110  H34 UNL     1     -11.354   1.328   0.828  1.00  0.00           H  
HETATM  111  H35 UNL     1     -13.456   2.690   2.442  1.00  0.00           H  
HETATM  112  H36 UNL     1     -13.593   1.178   0.304  1.00  0.00           H  
HETATM  113  H37 UNL     1     -13.743   3.623   0.224  1.00  0.00           H  
HETATM  114  H38 UNL     1     -12.733   1.946  -2.521  1.00  0.00           H  
HETATM  115  H39 UNL     1     -13.583  -0.409  -1.187  1.00  0.00           H  
HETATM  116  H40 UNL     1     -11.580  -0.448  -1.039  1.00  0.00           H  
HETATM  117  H41 UNL     1     -11.663   0.492  -3.580  1.00  0.00           H  
HETATM  118  H42 UNL     1      -6.637   3.847  -2.066  1.00  0.00           H  
HETATM  119  H43 UNL     1      -8.141   2.942  -2.623  1.00  0.00           H  
HETATM  120  H44 UNL     1      -6.447   2.390  -3.056  1.00  0.00           H  
HETATM  121  H45 UNL     1      -7.298   4.922  -0.036  1.00  0.00           H  
HETATM  122  H46 UNL     1      -5.128   1.605  -1.950  1.00  0.00           H  
HETATM  123  H47 UNL     1      -5.110   2.637   0.963  1.00  0.00           H  
HETATM  124  H48 UNL     1      -4.773   3.481  -0.570  1.00  0.00           H  
HETATM  125  H49 UNL     1      -2.801   2.465  -0.942  1.00  0.00           H  
HETATM  126  H50 UNL     1      -2.893   2.810   0.790  1.00  0.00           H  
HETATM  127  H51 UNL     1      -4.298   1.135   2.043  1.00  0.00           H  
HETATM  128  H52 UNL     1      -2.568   1.265   2.283  1.00  0.00           H  
HETATM  129  H53 UNL     1      -3.220  -0.371   2.267  1.00  0.00           H  
HETATM  130  H54 UNL     1      -1.739   0.827  -1.971  1.00  0.00           H  
HETATM  131  H55 UNL     1      -1.527  -0.986  -1.715  1.00  0.00           H  
HETATM  132  H56 UNL     1      -0.186   0.135  -1.515  1.00  0.00           H  
HETATM  133  H57 UNL     1       0.142   1.482  -0.100  1.00  0.00           H  
HETATM  134  H58 UNL     1      -1.036   2.159   0.998  1.00  0.00           H  
HETATM  135  H59 UNL     1       1.090   1.363   1.935  1.00  0.00           H  
HETATM  136  H60 UNL     1      -0.301   0.807   2.850  1.00  0.00           H  
HETATM  137  H61 UNL     1       5.249  -4.208  -1.067  1.00  0.00           H  
HETATM  138  H62 UNL     1       3.547  -4.686  -0.794  1.00  0.00           H  
HETATM  139  H63 UNL     1       3.558  -4.148   1.522  1.00  0.00           H  
HETATM  140  H64 UNL     1       5.098  -5.886   0.658  1.00  0.00           H  
HETATM  141  H65 UNL     1       4.970  -2.597   2.561  1.00  0.00           H  
HETATM  142  H66 UNL     1       6.783  -4.022   2.005  1.00  0.00           H  
HETATM  143  H67 UNL     1       8.827  -1.089   0.463  1.00  0.00           H  
HETATM  144  H68 UNL     1       7.650   0.467   2.570  1.00  0.00           H  
HETATM  145  H69 UNL     1       8.048   1.797   0.797  1.00  0.00           H  
HETATM  146  H70 UNL     1       9.450   1.591   2.403  1.00  0.00           H  
HETATM  147  H71 UNL     1       9.425   2.198  -1.139  1.00  0.00           H  
HETATM  148  H72 UNL     1      11.081   2.346  -1.673  1.00  0.00           H  
HETATM  149  H73 UNL     1      12.882   1.366  -4.444  1.00  0.00           H  
HETATM  150  H74 UNL     1      12.024   2.726  -3.627  1.00  0.00           H  
HETATM  151  H75 UNL     1      14.325   3.015  -3.258  1.00  0.00           H  
HETATM  152  H76 UNL     1      15.504   1.335  -2.060  1.00  0.00           H  
HETATM  153  H77 UNL     1      13.016   3.445  -1.274  1.00  0.00           H  
HETATM  154  H78 UNL     1      14.583   2.923   0.312  1.00  0.00           H  
HETATM  155  H79 UNL     1      13.374   0.461  -0.927  1.00  0.00           H  
HETATM  156  H80 UNL     1      12.833   0.673   1.070  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   66   80
CONECT    3    4
CONECT    4    5   62   81
CONECT    5    6
CONECT    6    7   60   82
CONECT    7    8   56   83
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   18   55
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   16   17
CONECT   15   88   89   90
CONECT   16   91   92   93
CONECT   17   18   94   95
CONECT   18   19   96
CONECT   19   20   20   52
CONECT   20   21   97
CONECT   21   22   98   99
CONECT   22   23   50  100
CONECT   23   24   25   47
CONECT   24  101  102  103
CONECT   25   26  104  105
CONECT   26   27   28  106
CONECT   27  107
CONECT   28   29   42  108
CONECT   29   30
CONECT   30   31   40  109
CONECT   31   32
CONECT   32   33   36  110
CONECT   33   34   34   35
CONECT   35  111
CONECT   36   37   38  112
CONECT   37  113
CONECT   38   39   40  114
CONECT   39  115
CONECT   40   41  116
CONECT   41  117
CONECT   42   43   44   47
CONECT   43  118  119  120
CONECT   44   45   45   46
CONECT   46  121
CONECT   47   48  122
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50   51   52
CONECT   51  127  128  129
CONECT   52   53   54
CONECT   53  130  131  132
CONECT   54   55  133  134
CONECT   55  135  136
CONECT   56   57
CONECT   57   58  137  138
CONECT   58   59   60  139
CONECT   59  140
CONECT   60   61  141
CONECT   61  142
CONECT   62   63   64  143
CONECT   63  144
CONECT   64   65   66  145
CONECT   65  146
CONECT   66   67  147
CONECT   67   68
CONECT   68   69   75  148
CONECT   69   70
CONECT   70   71  149  150
CONECT   71   72   73  151
CONECT   72  152
CONECT   73   74   75  153
CONECT   74  154
CONECT   75   76  155
CONECT   76  156
END
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SMILES for HMDB0039292 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)

CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O
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INCHI for HMDB0039292 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)

InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Medicagenate 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] esterGenerator
6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC52H80O24
Average Molecular Weight1089.1772
Monoisotopic Molecular Weight1088.503953488
IUPAC Name6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number128192-15-4
SMILES
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)
InChI KeyRPWKGRUCXRZSSG-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
  • 12-hydroxysteroid
  • 15-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Tricarboxylic acid or derivatives
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Acetal
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP0.89ALOGPS
logP-0.24ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area388.04 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity252.77 m³·mol⁻¹ChemAxon
Polarizability109.85 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-344.77530932474
DeepCCS[M+Na]+318.79530932474
AllCCS[M+H]+316.732859911
AllCCS[M+H-H2O]+317.232859911
AllCCS[M+NH4]+316.132859911
AllCCS[M+Na]+316.032859911
AllCCS[M-H]-276.432859911
AllCCS[M+Na-2H]-282.432859911
AllCCS[M+HCOO]-289.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 6V, Negative-QTOFsplash10-000i-9000000000-dfa735e34a822326f5ac2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 10V, Positive-QTOFsplash10-03km-4100119444-2640839ac3bd4fafcc9d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 20V, Positive-QTOFsplash10-03gv-1200219633-5016c4b319263d31caa02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 40V, Positive-QTOFsplash10-003r-1510239622-bd0015d0f0b2bfd907f12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 10V, Positive-QTOFsplash10-03km-4100119444-2640839ac3bd4fafcc9d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 20V, Positive-QTOFsplash10-03gv-1200219633-5016c4b319263d31caa02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 40V, Positive-QTOFsplash10-003r-1510239622-bd0015d0f0b2bfd907f12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 10V, Negative-QTOFsplash10-066u-9220004112-fc6f5a14fafc2af5a3e82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 20V, Negative-QTOFsplash10-069s-9640107435-5fd68ef62cca142e87392015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 40V, Negative-QTOFsplash10-01ot-4930003212-022ba722e8cb34cadfdd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 10V, Negative-QTOFsplash10-066u-9220004112-fc6f5a14fafc2af5a3e82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 20V, Negative-QTOFsplash10-069s-9640107435-5fd68ef62cca142e87392015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 40V, Negative-QTOFsplash10-01ot-4930003212-022ba722e8cb34cadfdd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 10V, Positive-QTOFsplash10-01pc-9100004752-8b07f1dd3ebb85b3fa242021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 20V, Positive-QTOFsplash10-03du-1200109530-bba3457a9dd1dcb804942021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 40V, Positive-QTOFsplash10-003i-4922038100-52520e70bdc5b8e607ad2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 10V, Negative-QTOFsplash10-004i-5100109101-f248bcbde7270831e3af2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 20V, Negative-QTOFsplash10-054o-8900000311-7a95aba3b24652614ecc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 40V, Negative-QTOFsplash10-057j-3910207111-e40897a24375e6e59d102021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018837
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14779968
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.