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Showing metabocard for 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] (HMDB0039420)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:52:55 UTC
Update Date2022-03-07 02:56:12 UTC
HMDB IDHMDB0039420
Secondary Accession Numbers
  • HMDB39420
Metabolite Identification
Common Name28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide]
Description28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 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 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide].
Structure
Data?1563863372
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039420 (28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide])


  Mrv0541 05061311082D          

 66 73  0  0  0  0            999 V2000
    8.3920    4.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4933    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0631    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6368    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9223    2.0986    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 HMDB0039420 (28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide])

HMDB0039420
     RDKit          3D
28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide]
142149  0  0  0  0  0  0  0  0999 V2000
    9.3604   -5.4918   -2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -4.6071   -3.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -4.2278   -2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872   -4.6940   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -3.2706   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -2.9330   -1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -1.5008   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -1.3357   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -0.7265   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.7756   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -1.2515   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.2872    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -1.0905    1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    0.8548    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    1.5148   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9919    1.3680    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    2.6055    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2540    0.7738    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8629    3.7813    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1105    2.7888    2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    0.5736    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    0.6098    3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -1.2691   -2.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011   -1.8451   -1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9698   -2.1319   -3.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -2.6597   -4.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935   -6.5439   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -5.4991   -3.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -5.2029   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -3.8393   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7264    0.8550   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.4588   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0039420 (28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide])


  Mrv0541 05061311082D          

 66 73  0  0  0  0            999 V2000
    8.3920    4.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039420

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3

> <INCHI_KEY>
UTOALNGAUDOJKI-UHFFFAOYSA-N

> <FORMULA>
C48H76O18

> <MOLECULAR_WEIGHT>
941.1062

> <EXACT_MASS>
940.503165628

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
101.01613115257817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
1.8815975846666686

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.303230483556582

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.838941253455769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682616755

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
229.55630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039420 (28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide])

HMDB0039420
     RDKit          3D
28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide]
142149  0  0  0  0  0  0  0  0999 V2000
    9.3604   -5.4918   -2.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -4.6071   -3.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221   -4.2278   -2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872   -4.6940   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -3.2706   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -2.9330   -1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -1.5008   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -1.3357   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -0.7265   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.7756   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -1.2515   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.2872    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -1.0905    1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892    0.8548    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    1.5148   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    1.7330   -0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    1.3680    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    2.6055    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    0.2084    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.9128    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -0.2882    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540    0.7738    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142    1.4027    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    0.5244    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453    1.2844    2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6942    0.2797    2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719    2.0608    3.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2406    2.2108    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328    3.0207    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1475    2.1181    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    1.3366   -0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428    1.4752   -2.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8408    0.4339   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -0.2738   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237   -1.6132   -1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078   -1.9012   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6417   -3.3385    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -3.6178    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4282   -1.7992   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0087   -2.0254    0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8165   -0.4727   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1930    0.4205   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8557    0.1224   -1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2136   -0.3080   -3.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581    3.0795   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    2.5684   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.2195   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.2166   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.4837    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    1.6421   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.5150    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -1.1763   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751   -0.0467   -0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -0.2830    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563    0.2164    0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2450    1.5082   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    2.4774    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8629    3.7813    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    2.0213    1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    2.7888    2.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    0.5736    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    0.6098    3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -1.2691   -2.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011   -1.8451   -1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9698   -2.1319   -3.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -2.6597   -4.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935   -6.5439   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9601   -5.4991   -3.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0312   -5.2029   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -3.8393   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -1.0371   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.5162   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -2.4091   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -2.5078    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -2.1421   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -0.8617   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.3612    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -2.0809    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -0.5894    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    1.6228    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    0.8550   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.4588   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    2.8303   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.2808   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    2.9156    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    2.3829    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    3.4653    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    0.5443    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878   -1.5856    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -1.5469    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.7165    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    2.2212    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    0.2740    3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924   -0.4279    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204   -0.7524    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0410    0.4334    3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6024    0.3675    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693    3.0203    3.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982    2.1997    4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    1.4060    4.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    2.9633    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9669    1.7711    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    3.6539    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7353    3.6159    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    0.0284   -2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6299   -1.2279    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1593   -4.0274   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1189   -3.4359    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945   -4.1911   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7673   -2.6131   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4511    0.4877   -3.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0875    3.9462    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    2.5468   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    3.3836   -0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.5351   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.3266   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    0.7337   -2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    2.6037   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3889   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    1.5948   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.7961    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    1.3467    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2368   -1.4941   -3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3767   -1.9068   -4.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0039420 (28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide])

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      15.665   8.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.645   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.643  -1.882   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.663  -1.882   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.986   3.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.987   0.837   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.620   2.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.984   6.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.654   4.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.320   3.917   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.320  -0.703   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.319   1.607   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.653   2.377   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.654   0.067   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.989   6.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.321   1.607   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.989   4.687   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.655   2.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.321   6.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.657   3.917   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.683  -3.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.987   3.917   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.321   4.687   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.683  -4.553   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.323   3.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.986   0.067   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.320   2.377   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.319   0.067   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.651  -5.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.323   1.607   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.990   0.837   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.984   1.607   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.984   0.067   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.984  -4.553   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.656   1.607   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.318   2.377   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.318  -0.703   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.318   3.917   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.984  -3.013   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.656   3.147   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.652   0.067   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.989   3.147   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.655   6.997   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.653  -0.703   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.986   1.607   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.988   2.377   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.654   1.607   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.655   3.917   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.991   3.147   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.017  -5.323   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.651  -6.863   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.657   0.837   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.990  -0.703   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.651   2.377   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.651  -0.703   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.318  -5.323   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.322   0.837   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.652   4.687   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.989   1.607   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.984   4.687   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.651  -2.243   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.990   3.917   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.985  -0.703   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.652   1.607   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       3.318  -2.243   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      19.322   3.917   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   43                                                            
CONECT    3   44                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8   60                                                            
CONECT    9   10   22                                                       
CONECT   10    9   27                                                       
CONECT   11   14   26                                                       
CONECT   12   13   28                                                       
CONECT   13   12   45                                                       
CONECT   14   11   47                                                       
CONECT   15   17   43                                                       
CONECT   16   18   46                                                       
CONECT   17   15   48                                                       
CONECT   18   16   48                                                       
CONECT   19   23   43                                                       
CONECT   20   25   49                                                       
CONECT   21   24   61                                                       
CONECT   22    9   23   46                                                  
CONECT   23   19   22   48                                                  
CONECT   24   21   29   50                                                  
CONECT   25   20   30   62                                                  
CONECT   26   11   44   45                                                  
CONECT   27   10   45   47                                                  
CONECT   28   12   44   63                                                  
CONECT   29   24   34   51                                                  
CONECT   30   25   31   52                                                  
CONECT   31   30   35   53                                                  
CONECT   32   33   36   54                                                  
CONECT   33   32   37   55                                                  
CONECT   34   29   39   56                                                  
CONECT   35   31   40   57                                                  
CONECT   36   32   38   64                                                  
CONECT   37   33   41   65                                                  
CONECT   38   36   58   60                                                  
CONECT   39   34   61   65                                                  
CONECT   40   35   62   66                                                  
CONECT   41   37   63   64                                                  
CONECT   42   48   59   66                                                  
CONECT   43    1    2   15   19                                             
CONECT   44    3    4   26   28                                             
CONECT   45    5   13   26   27                                             
CONECT   46    6   16   22   47                                             
CONECT   47    7   14   27   46                                             
CONECT   48   17   18   23   42                                             
CONECT   49   20                                                            
CONECT   50   24                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   38                                                            
CONECT   59   42                                                            
CONECT   60    8   38                                                       
CONECT   61   21   39                                                       
CONECT   62   25   40                                                       
CONECT   63   28   41                                                       
CONECT   64   36   41                                                       
CONECT   65   37   39                                                       
CONECT   66   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END
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3D PDB for HMDB0039420 (28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide])

COMPND    HMDB0039420
HETATM    1  C1  UNL     1       9.360  -5.492  -2.913  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.292  -4.607  -3.092  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.422  -4.228  -2.084  1.00  0.00           C  
HETATM    4  O2  UNL     1       7.587  -4.694  -0.940  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.334  -3.271  -2.461  1.00  0.00           C  
HETATM    6  O3  UNL     1       5.510  -2.933  -1.421  1.00  0.00           O  
HETATM    7  C4  UNL     1       5.535  -1.501  -1.185  1.00  0.00           C  
HETATM    8  O4  UNL     1       4.666  -1.336  -0.145  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.461  -0.726  -0.546  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.400  -1.776  -0.486  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.998  -1.252  -0.425  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.878  -0.287   0.720  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.308  -1.091   1.957  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.789   0.855   0.465  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.328   1.515  -0.814  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.121   1.733  -0.955  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.992   1.368   0.215  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.023   2.606   1.110  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.499   0.208   1.008  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.537  -0.913   1.110  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.818  -0.288   1.540  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.254   0.774   0.850  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.514   1.403   1.266  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.429   0.524   2.057  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.645   1.284   2.523  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.694   0.280   2.940  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.272   2.061   3.795  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.241   2.211   1.516  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.233   3.021   0.769  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.148   2.118   0.135  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.816   1.337  -0.885  1.00  0.00           C  
HETATM   32  O5  UNL     1      -5.443   1.475  -2.100  1.00  0.00           O  
HETATM   33  O6  UNL     1      -6.841   0.434  -0.700  1.00  0.00           O  
HETATM   34  C28 UNL     1      -7.413  -0.274  -1.814  1.00  0.00           C  
HETATM   35  O7  UNL     1      -7.324  -1.613  -1.557  1.00  0.00           O  
HETATM   36  C29 UNL     1      -7.908  -1.901  -0.342  1.00  0.00           C  
HETATM   37  C30 UNL     1      -7.642  -3.338   0.090  1.00  0.00           C  
HETATM   38  O8  UNL     1      -6.300  -3.618   0.227  1.00  0.00           O  
HETATM   39  C31 UNL     1      -9.428  -1.799  -0.473  1.00  0.00           C  
HETATM   40  O9  UNL     1     -10.009  -2.025   0.762  1.00  0.00           O  
HETATM   41  C32 UNL     1      -9.816  -0.473  -1.033  1.00  0.00           C  
HETATM   42  O10 UNL     1     -10.193   0.421  -0.009  1.00  0.00           O  
HETATM   43  C33 UNL     1      -8.856   0.122  -1.996  1.00  0.00           C  
HETATM   44  O11 UNL     1      -9.214  -0.308  -3.296  1.00  0.00           O  
HETATM   45  C34 UNL     1      -4.158   3.079  -0.456  1.00  0.00           C  
HETATM   46  C35 UNL     1      -2.832   2.568  -0.819  1.00  0.00           C  
HETATM   47  C36 UNL     1      -2.423   1.219  -0.294  1.00  0.00           C  
HETATM   48  C37 UNL     1      -2.554   0.217  -1.397  1.00  0.00           C  
HETATM   49  C38 UNL     1       3.244   0.484   0.259  1.00  0.00           C  
HETATM   50  C39 UNL     1       3.860   1.642  -0.555  1.00  0.00           C  
HETATM   51  C40 UNL     1       3.949   0.515   1.598  1.00  0.00           C  
HETATM   52  C41 UNL     1       6.955  -1.176  -0.927  1.00  0.00           C  
HETATM   53  O12 UNL     1       7.275  -0.047  -0.231  1.00  0.00           O  
HETATM   54  C42 UNL     1       8.067  -0.283   0.884  1.00  0.00           C  
HETATM   55  O13 UNL     1       9.356   0.216   0.495  1.00  0.00           O  
HETATM   56  C43 UNL     1       9.245   1.508  -0.014  1.00  0.00           C  
HETATM   57  C44 UNL     1       8.883   2.477   1.120  1.00  0.00           C  
HETATM   58  O14 UNL     1       8.863   3.781   0.671  1.00  0.00           O  
HETATM   59  C45 UNL     1       7.509   2.021   1.594  1.00  0.00           C  
HETATM   60  O15 UNL     1       7.110   2.789   2.700  1.00  0.00           O  
HETATM   61  C46 UNL     1       7.650   0.574   2.022  1.00  0.00           C  
HETATM   62  O16 UNL     1       8.656   0.610   3.032  1.00  0.00           O  
HETATM   63  C47 UNL     1       7.758  -1.269  -2.232  1.00  0.00           C  
HETATM   64  O17 UNL     1       9.001  -1.845  -1.998  1.00  0.00           O  
HETATM   65  C48 UNL     1       6.970  -2.132  -3.182  1.00  0.00           C  
HETATM   66  O18 UNL     1       7.834  -2.660  -4.151  1.00  0.00           O  
HETATM   67  H1  UNL     1       8.994  -6.544  -2.761  1.00  0.00           H  
HETATM   68  H2  UNL     1       9.960  -5.499  -3.861  1.00  0.00           H  
HETATM   69  H3  UNL     1      10.031  -5.203  -2.106  1.00  0.00           H  
HETATM   70  H4  UNL     1       5.683  -3.839  -3.194  1.00  0.00           H  
HETATM   71  H5  UNL     1       5.122  -1.037  -2.115  1.00  0.00           H  
HETATM   72  H6  UNL     1       3.607  -0.516  -1.649  1.00  0.00           H  
HETATM   73  H7  UNL     1       2.448  -2.409  -1.424  1.00  0.00           H  
HETATM   74  H8  UNL     1       2.582  -2.508   0.325  1.00  0.00           H  
HETATM   75  H9  UNL     1       0.349  -2.142  -0.209  1.00  0.00           H  
HETATM   76  H10 UNL     1       0.663  -0.862  -1.392  1.00  0.00           H  
HETATM   77  H11 UNL     1       2.354  -1.361   1.966  1.00  0.00           H  
HETATM   78  H12 UNL     1       0.761  -2.081   1.914  1.00  0.00           H  
HETATM   79  H13 UNL     1       0.924  -0.589   2.868  1.00  0.00           H  
HETATM   80  H14 UNL     1       1.792   1.623   1.268  1.00  0.00           H  
HETATM   81  H15 UNL     1       1.726   0.855  -1.643  1.00  0.00           H  
HETATM   82  H16 UNL     1       1.921   2.459  -0.905  1.00  0.00           H  
HETATM   83  H17 UNL     1      -0.267   2.830  -1.148  1.00  0.00           H  
HETATM   84  H18 UNL     1      -0.459   1.281  -1.924  1.00  0.00           H  
HETATM   85  H19 UNL     1      -2.026   2.916   1.414  1.00  0.00           H  
HETATM   86  H20 UNL     1      -0.486   2.383   2.082  1.00  0.00           H  
HETATM   87  H21 UNL     1      -0.475   3.465   0.682  1.00  0.00           H  
HETATM   88  H22 UNL     1      -0.445   0.544   2.099  1.00  0.00           H  
HETATM   89  H23 UNL     1      -1.588  -1.586   0.280  1.00  0.00           H  
HETATM   90  H24 UNL     1      -1.205  -1.547   1.988  1.00  0.00           H  
HETATM   91  H25 UNL     1      -3.350  -0.717   2.392  1.00  0.00           H  
HETATM   92  H26 UNL     1      -4.211   2.221   2.005  1.00  0.00           H  
HETATM   93  H27 UNL     1      -4.892   0.274   3.025  1.00  0.00           H  
HETATM   94  H28 UNL     1      -5.692  -0.428   1.603  1.00  0.00           H  
HETATM   95  H29 UNL     1      -7.320  -0.752   2.798  1.00  0.00           H  
HETATM   96  H30 UNL     1      -8.041   0.433   3.995  1.00  0.00           H  
HETATM   97  H31 UNL     1      -8.602   0.367   2.309  1.00  0.00           H  
HETATM   98  H32 UNL     1      -5.769   3.020   3.530  1.00  0.00           H  
HETATM   99  H33 UNL     1      -7.198   2.200   4.357  1.00  0.00           H  
HETATM  100  H34 UNL     1      -5.595   1.406   4.376  1.00  0.00           H  
HETATM  101  H35 UNL     1      -7.838   2.963   2.118  1.00  0.00           H  
HETATM  102  H36 UNL     1      -7.967   1.771   0.831  1.00  0.00           H  
HETATM  103  H37 UNL     1      -5.689   3.654   1.499  1.00  0.00           H  
HETATM  104  H38 UNL     1      -6.735   3.616   0.008  1.00  0.00           H  
HETATM  105  H39 UNL     1      -6.888   0.028  -2.755  1.00  0.00           H  
HETATM  106  H40 UNL     1      -7.630  -1.228   0.469  1.00  0.00           H  
HETATM  107  H41 UNL     1      -8.159  -4.027  -0.602  1.00  0.00           H  
HETATM  108  H42 UNL     1      -8.119  -3.436   1.097  1.00  0.00           H  
HETATM  109  H43 UNL     1      -5.995  -4.191  -0.544  1.00  0.00           H  
HETATM  110  H44 UNL     1      -9.767  -2.613  -1.155  1.00  0.00           H  
HETATM  111  H45 UNL     1     -10.692  -2.715   0.727  1.00  0.00           H  
HETATM  112  H46 UNL     1     -10.787  -0.646  -1.591  1.00  0.00           H  
HETATM  113  H47 UNL     1     -10.662  -0.078   0.704  1.00  0.00           H  
HETATM  114  H48 UNL     1      -8.985   1.236  -1.956  1.00  0.00           H  
HETATM  115  H49 UNL     1      -9.451   0.488  -3.861  1.00  0.00           H  
HETATM  116  H50 UNL     1      -4.676   3.546  -1.347  1.00  0.00           H  
HETATM  117  H51 UNL     1      -4.088   3.946   0.269  1.00  0.00           H  
HETATM  118  H52 UNL     1      -2.754   2.547  -1.949  1.00  0.00           H  
HETATM  119  H53 UNL     1      -2.092   3.384  -0.556  1.00  0.00           H  
HETATM  120  H54 UNL     1      -3.349  -0.535  -1.221  1.00  0.00           H  
HETATM  121  H55 UNL     1      -1.646  -0.327  -1.682  1.00  0.00           H  
HETATM  122  H56 UNL     1      -2.856   0.734  -2.361  1.00  0.00           H  
HETATM  123  H57 UNL     1       3.763   2.604  -0.057  1.00  0.00           H  
HETATM  124  H58 UNL     1       4.964   1.389  -0.530  1.00  0.00           H  
HETATM  125  H59 UNL     1       3.603   1.595  -1.616  1.00  0.00           H  
HETATM  126  H60 UNL     1       3.240   0.796   2.433  1.00  0.00           H  
HETATM  127  H61 UNL     1       4.708   1.347   1.663  1.00  0.00           H  
HETATM  128  H62 UNL     1       4.515  -0.401   1.802  1.00  0.00           H  
HETATM  129  H63 UNL     1       7.398  -2.033  -0.320  1.00  0.00           H  
HETATM  130  H64 UNL     1       8.266  -1.334   1.086  1.00  0.00           H  
HETATM  131  H65 UNL     1      10.221   1.801  -0.399  1.00  0.00           H  
HETATM  132  H66 UNL     1       8.471   1.521  -0.780  1.00  0.00           H  
HETATM  133  H67 UNL     1       9.576   2.338   1.974  1.00  0.00           H  
HETATM  134  H68 UNL     1       9.370   4.360   1.292  1.00  0.00           H  
HETATM  135  H69 UNL     1       6.793   2.140   0.765  1.00  0.00           H  
HETATM  136  H70 UNL     1       7.590   2.482   3.504  1.00  0.00           H  
HETATM  137  H71 UNL     1       6.683   0.278   2.480  1.00  0.00           H  
HETATM  138  H72 UNL     1       9.305  -0.094   2.791  1.00  0.00           H  
HETATM  139  H73 UNL     1       7.874  -0.279  -2.698  1.00  0.00           H  
HETATM  140  H74 UNL     1       9.109  -2.177  -1.071  1.00  0.00           H  
HETATM  141  H75 UNL     1       6.237  -1.494  -3.731  1.00  0.00           H  
HETATM  142  H76 UNL     1       8.377  -1.907  -4.513  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   65   70
CONECT    6    7
CONECT    7    8   52   71
CONECT    8    9
CONECT    9   10   49   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   14   19
CONECT   13   77   78   79
CONECT   14   15   49   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   19   47
CONECT   18   85   86   87
CONECT   19   20   88
CONECT   20   21   89   90
CONECT   21   22   22   91
CONECT   22   23   47
CONECT   23   24   30   92
CONECT   24   25   93   94
CONECT   25   26   27   28
CONECT   26   95   96   97
CONECT   27   98   99  100
CONECT   28   29  101  102
CONECT   29   30  103  104
CONECT   30   31   45
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   43  105
CONECT   35   36
CONECT   36   37   39  106
CONECT   37   38  107  108
CONECT   38  109
CONECT   39   40   41  110
CONECT   40  111
CONECT   41   42   43  112
CONECT   42  113
CONECT   43   44  114
CONECT   44  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48
CONECT   48  120  121  122
CONECT   49   50   51
CONECT   50  123  124  125
CONECT   51  126  127  128
CONECT   52   53   63  129
CONECT   53   54
CONECT   54   55   61  130
CONECT   55   56
CONECT   56   57  131  132
CONECT   57   58   59  133
CONECT   58  134
CONECT   59   60   61  135
CONECT   60  136
CONECT   61   62  137
CONECT   62  138
CONECT   63   64   65  139
CONECT   64  140
CONECT   65   66  141
CONECT   66  142
END
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SMILES for HMDB0039420 (28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide])

COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O
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INCHI for HMDB0039420 (28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide])

InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
28-Glucosyloleanolate 3-[arabinosyl-(1->2)-6-methylglucuronide]Generator
Methyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acidGenerator
Chemical FormulaC48H76O18
Average Molecular Weight941.1062
Monoisotopic Molecular Weight940.503165628
IUPAC Namemethyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate
Traditional Namemethyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate
CAS Registry Number117804-22-5
SMILES
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3
InChI KeyUTOALNGAUDOJKI-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
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 Solubility0.1 g/LALOGPS
logP2.79ALOGPS
logP1.88ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area280.82 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity229.56 m³·mol⁻¹ChemAxon
Polarizability101.02 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-328.64930932474
DeepCCS[M+Na]+302.79830932474
AllCCS[M+H]+303.632859911
AllCCS[M+H-H2O]+303.832859911
AllCCS[M+NH4]+303.432859911
AllCCS[M+Na]+303.332859911
AllCCS[M-H]-248.232859911
AllCCS[M+Na-2H]-254.532859911
AllCCS[M+HCOO]-261.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 10V, Positive-QTOFsplash10-08fr-0400409814-5e9f3fbb895f1e520a552016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 20V, Positive-QTOFsplash10-0rkj-0300509300-bb0ee26ec940ab258b3b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 40V, Positive-QTOFsplash10-0a4j-1600908201-7278faad7f79175ca2182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 10V, Negative-QTOFsplash10-052s-2800126928-f9500b9c972bddbd8cff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 20V, Negative-QTOFsplash10-02cb-2900114401-81c67305fed30260347b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 40V, Negative-QTOFsplash10-00kg-9700203100-0e143959a49581058b352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 10V, Positive-QTOFsplash10-0006-0000101509-916bffa88b0bc56d00eb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 20V, Positive-QTOFsplash10-052g-0820719533-2420fbd26643096b8ed72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 40V, Positive-QTOFsplash10-003r-1923412101-f0506a7f97cf2380ae272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 10V, Negative-QTOFsplash10-000i-0200000529-1da2c3ebde405a9e1f112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 20V, Negative-QTOFsplash10-056r-7300000693-fd0e48b15b729cf559e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] 40V, Negative-QTOFsplash10-0a4i-9200007350-f100d0992164fdae55a02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB019000
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14138176
PDB IDNot Available
ChEBI ID173311
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.