Hmdb loader

Showing metabocard for 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] (HMDB0040857)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:27:32 UTC
Update Date2022-03-07 02:56:46 UTC
HMDB IDHMDB0040857
Secondary Accession Numbers
  • HMDB40857
Metabolite Identification
Common Name28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside]
Description28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 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-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside].
Structure
Data?1563863596
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040857 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

  Mrv0541 05061312112D          

 67 74  0  0  0  0            999 V2000
    3.9297    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9992   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.9240    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 HMDB0040857 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

HMDB0040857
     RDKit          3D
28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside]
143150  0  0  0  0  0  0  0  0999 V2000
   -6.9195    4.6699   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405    3.2621   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    3.1460   -3.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172    2.3314   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    1.8878    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    0.8756    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7160   -0.2132   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010   -0.5691   -1.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -0.8231   -0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071   -1.8365   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6511    0.7279    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -0.5440    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    0.4641   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9507    1.9280    2.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0177    0.6009    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    1.3690    2.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    1.6935    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    0.6056    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -0.6227    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    1.5814   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4582   -3.9102   -3.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3694   -1.9947   -3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040857 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

  Mrv0541 05061312112D          

 67 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0040857

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)32(55)37(66-40)38(59)60)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(29(52)24(20-50)63-41)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)

> <INCHI_KEY>
ZUBCYPGJTYQRFX-UHFFFAOYSA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.1056

> <EXACT_MASS>
956.49808025

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
102.30993540223736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.1053685866666676

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.802082617207024

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4567614364513095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67862163453586

> <JCHEM_POLAR_SURFACE_AREA>
312.04999999999995

> <JCHEM_REFRACTIVITY>
230.7497000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040857 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

HMDB0040857
     RDKit          3D
28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside]
143150  0  0  0  0  0  0  0  0999 V2000
   -6.9195    4.6699   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405    3.2621   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007    3.1460   -3.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172    2.3314   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    1.8878    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    0.8756    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7160   -0.2132   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010   -0.5691   -1.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -0.8231   -0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5071   -1.8365   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5998   -2.9533   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2148   -4.0270   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1756   -4.7246    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3647   -4.3308    1.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8667   -5.8137   -0.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8108   -3.7126   -2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8818   -3.8848   -3.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5341   -2.4097   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9137   -2.5366   -1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9461   -1.3997   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6961   -1.5036    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992    0.2643    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -0.0341    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.9545    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    2.2498    1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.1374   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    0.9027   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    0.4502   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.2707    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    0.9118    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.3441    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    0.0703   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    0.4174   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.1327    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.5494    0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -0.4801    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -0.4099    2.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -1.3127    2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -2.7101    3.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -3.3248    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -1.2646    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208   -2.5637    1.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   -0.4423    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974   -0.7616   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9047    0.2333   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6902    0.6602   -1.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4066    0.1603   -2.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   -1.0833   -3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5561   -2.0688   -2.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8087   -0.2988   -2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8008   -1.6586   -2.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2276    0.4345   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2243    1.8005   -1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981   -0.0321   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6511    0.7279    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -0.5440    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    0.4641   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    0.5867    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    1.9280    2.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -0.3463    3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    0.6009    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    1.3690    2.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    1.6935    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    0.6056    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -0.6227    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    1.5814   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    3.0523   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    5.3886   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108    4.9325   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0147    4.6691   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    2.9539   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    2.3738   -3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    4.0994   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5247    2.7785   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098    1.4299   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    2.7243    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0962    1.3451    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0573   -2.0643   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3785   -4.7632   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8593   -5.9751   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5862   -4.5140   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4582   -3.9102   -3.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3694   -1.9947   -3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1449   -2.0738   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0328   -0.3654   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4003   -0.8874    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1219    0.9052    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2852   -0.7017    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0730   -1.0522    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -0.0662    2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    2.3368    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    3.1282    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    2.1322    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    1.0684   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.1883   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -0.4856   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -0.8445    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    2.5889   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020    2.9534    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    2.7123   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242    0.1051   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.9881   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    1.4677   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.1873   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -0.9780    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -1.4097    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443   -0.9780    3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234   -3.3430    3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537   -2.6913    3.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -4.2158    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0614   -0.8158    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071   -2.5056    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084    0.6277    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5444    1.1119    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4465    0.8571   -3.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2412   -1.5453   -4.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855   -0.8107   -3.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -2.9449   -2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4746   -0.0269   -3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917   -2.1473   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2489    0.0775   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4962    2.1364   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5476   -1.1068    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2572    3.6840   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56125  1  0
 57126  1  0
 59127  1  0
 59128  1  0
 59129  1  0
 60130  1  0
 60131  1  0
 60132  1  0
 61133  1  0
 62134  1  0
 62135  1  0
 63136  1  0
 63137  1  0
 65138  1  0
 65139  1  0
 65140  1  0
 66141  1  0
 67142  1  0
 67143  1  0
M  END
Download

PDB for HMDB0040857 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

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       7.335   3.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.335   1.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.003   0.952   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.003  -0.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.731  -1.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334  -0.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.732  -2.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.669   3.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.669   1.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.229   0.891   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.999   1.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.668   0.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.668  -0.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.002  -1.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.199  -2.742   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.002  -2.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.668  -3.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667  -2.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.667  -1.358   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   0.185   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.991   5.210   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.001   4.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.010   5.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.002  -0.585   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.334  -1.355   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.334  -2.898   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.669  -3.668   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.000  -2.895   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.000  -1.358   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.333  -0.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.335   0.952   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.667   1.722   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.335  -5.210   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.335  -3.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.667  -2.900   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.667  -1.358   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.002  -0.590   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.000  -3.670   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -11.334  -2.898   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.334  -1.360   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.669  -0.590   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.669   0.952   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -14.003   1.720   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.669  -5.210   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.669  -3.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.003  -2.900   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.003  -1.360   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -15.338  -0.588   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.990  -4.845   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.999  -3.668   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.009  -4.848   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.338  -1.358   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.335   0.185   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.670   0.955   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.005   0.182   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.337   0.952   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.669   0.185   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.669  -1.355   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.003  -2.128   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.667  -2.125   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.002  -1.355   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.337  -2.125   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.337  -3.668   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.338   0.185   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.003   0.955   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      14.006   2.492   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -15.335  -3.670   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   53                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   50                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   50                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   28   33   35                                                  
CONECT   35   34   36   38                                                  
CONECT   36   30   35   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   39   44   46                                                  
CONECT   46   45   47   67                                                  
CONECT   47   41   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   18   26   49   51                                             
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53    3   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   65                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   55   60   62                                                  
CONECT   62   58   61   63                                                  
CONECT   63   62                                                            
CONECT   64   65                                                            
CONECT   65   57   64   66                                                  
CONECT   66   65                                                            
CONECT   67   46                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
Download

3D PDB for HMDB0040857 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

COMPND    HMDB0040857
HETATM    1  C1  UNL     1      -6.920   4.670  -1.429  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.440   3.262  -1.719  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.201   3.146  -3.183  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.517   2.331  -1.210  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.221   1.888   0.216  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.056   0.876   0.072  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.716  -0.213  -0.753  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.301  -0.569  -1.872  1.00  0.00           O  
HETATM    9  O2  UNL     1      -7.826  -0.823  -0.217  1.00  0.00           O  
HETATM   10  C8  UNL     1      -8.507  -1.837  -0.896  1.00  0.00           C  
HETATM   11  O3  UNL     1      -8.600  -2.953  -0.066  1.00  0.00           O  
HETATM   12  C9  UNL     1      -9.215  -4.027  -0.698  1.00  0.00           C  
HETATM   13  C10 UNL     1     -10.176  -4.725   0.169  1.00  0.00           C  
HETATM   14  O4  UNL     1     -10.365  -4.331   1.335  1.00  0.00           O  
HETATM   15  O5  UNL     1     -10.867  -5.814  -0.308  1.00  0.00           O  
HETATM   16  C11 UNL     1      -9.811  -3.713  -2.028  1.00  0.00           C  
HETATM   17  O6  UNL     1      -8.882  -3.885  -3.080  1.00  0.00           O  
HETATM   18  C12 UNL     1     -10.534  -2.410  -2.118  1.00  0.00           C  
HETATM   19  O7  UNL     1     -11.914  -2.537  -1.949  1.00  0.00           O  
HETATM   20  C13 UNL     1      -9.946  -1.400  -1.147  1.00  0.00           C  
HETATM   21  O8  UNL     1     -10.696  -1.504   0.028  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.699   0.264   1.352  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.275  -0.034   1.681  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.265   0.954   1.125  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.646   2.250   1.899  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.642   1.137  -0.293  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.777   0.903  -1.245  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.389   0.450  -1.072  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.944   0.271   0.318  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.456   0.912   0.388  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.432   2.344   0.008  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.284   0.070  -0.597  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.742   0.417  -0.541  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.339   0.133   0.814  1.00  0.00           C  
HETATM   35  O9  UNL     1       4.655   0.549   0.957  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.568  -0.480   1.122  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.095  -0.410   2.390  1.00  0.00           O  
HETATM   38  C28 UNL     1       7.012  -1.313   2.772  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.493  -2.710   3.022  1.00  0.00           C  
HETATM   40  O11 UNL     1       5.906  -3.325   1.957  1.00  0.00           O  
HETATM   41  C30 UNL     1       8.202  -1.265   1.903  1.00  0.00           C  
HETATM   42  O12 UNL     1       8.621  -2.564   1.633  1.00  0.00           O  
HETATM   43  C31 UNL     1       8.027  -0.442   0.675  1.00  0.00           C  
HETATM   44  O13 UNL     1       8.997  -0.762  -0.224  1.00  0.00           O  
HETATM   45  C32 UNL     1       9.905   0.233  -0.528  1.00  0.00           C  
HETATM   46  O14 UNL     1       9.690   0.660  -1.807  1.00  0.00           O  
HETATM   47  C33 UNL     1      10.407   0.160  -2.832  1.00  0.00           C  
HETATM   48  C34 UNL     1       9.683  -1.083  -3.371  1.00  0.00           C  
HETATM   49  O15 UNL     1       9.556  -2.069  -2.403  1.00  0.00           O  
HETATM   50  C35 UNL     1      11.809  -0.299  -2.502  1.00  0.00           C  
HETATM   51  O16 UNL     1      11.801  -1.659  -2.200  1.00  0.00           O  
HETATM   52  C36 UNL     1      12.228   0.435  -1.246  1.00  0.00           C  
HETATM   53  O17 UNL     1      12.224   1.801  -1.371  1.00  0.00           O  
HETATM   54  C37 UNL     1      11.298  -0.032  -0.113  1.00  0.00           C  
HETATM   55  O18 UNL     1      11.651   0.728   0.987  1.00  0.00           O  
HETATM   56  C38 UNL     1       6.639  -0.544   0.065  1.00  0.00           C  
HETATM   57  O19 UNL     1       6.393   0.464  -0.856  1.00  0.00           O  
HETATM   58  C39 UNL     1       2.463   0.587   1.945  1.00  0.00           C  
HETATM   59  C40 UNL     1       2.951   1.928   2.435  1.00  0.00           C  
HETATM   60  C41 UNL     1       2.788  -0.346   3.145  1.00  0.00           C  
HETATM   61  C42 UNL     1       1.018   0.601   1.725  1.00  0.00           C  
HETATM   62  C43 UNL     1       0.197   1.369   2.717  1.00  0.00           C  
HETATM   63  C44 UNL     1      -1.196   1.693   2.302  1.00  0.00           C  
HETATM   64  C45 UNL     1      -1.874   0.606   1.437  1.00  0.00           C  
HETATM   65  C46 UNL     1      -1.844  -0.623   2.361  1.00  0.00           C  
HETATM   66  C47 UNL     1      -5.005   1.581  -0.705  1.00  0.00           C  
HETATM   67  C48 UNL     1      -5.169   3.052  -0.884  1.00  0.00           C  
HETATM   68  H1  UNL     1      -6.446   5.389  -2.116  1.00  0.00           H  
HETATM   69  H2  UNL     1      -6.711   4.932  -0.365  1.00  0.00           H  
HETATM   70  H3  UNL     1      -8.015   4.669  -1.566  1.00  0.00           H  
HETATM   71  H4  UNL     1      -5.141   2.954  -3.451  1.00  0.00           H  
HETATM   72  H5  UNL     1      -6.812   2.374  -3.696  1.00  0.00           H  
HETATM   73  H6  UNL     1      -6.455   4.099  -3.734  1.00  0.00           H  
HETATM   74  H7  UNL     1      -8.525   2.778  -1.295  1.00  0.00           H  
HETATM   75  H8  UNL     1      -7.510   1.430  -1.856  1.00  0.00           H  
HETATM   76  H9  UNL     1      -6.959   2.724   0.862  1.00  0.00           H  
HETATM   77  H10 UNL     1      -8.096   1.345   0.597  1.00  0.00           H  
HETATM   78  H11 UNL     1      -8.057  -2.064  -1.863  1.00  0.00           H  
HETATM   79  H12 UNL     1      -8.379  -4.763  -0.890  1.00  0.00           H  
HETATM   80  H13 UNL     1     -11.859  -5.975  -0.177  1.00  0.00           H  
HETATM   81  H14 UNL     1     -10.586  -4.514  -2.223  1.00  0.00           H  
HETATM   82  H15 UNL     1      -9.458  -3.910  -3.905  1.00  0.00           H  
HETATM   83  H16 UNL     1     -10.369  -1.995  -3.143  1.00  0.00           H  
HETATM   84  H17 UNL     1     -12.145  -2.074  -1.101  1.00  0.00           H  
HETATM   85  H18 UNL     1     -10.033  -0.365  -1.495  1.00  0.00           H  
HETATM   86  H19 UNL     1     -10.400  -0.887   0.735  1.00  0.00           H  
HETATM   87  H20 UNL     1      -6.122   0.905   2.172  1.00  0.00           H  
HETATM   88  H21 UNL     1      -6.285  -0.702   1.483  1.00  0.00           H  
HETATM   89  H22 UNL     1      -4.073  -1.052   1.323  1.00  0.00           H  
HETATM   90  H23 UNL     1      -4.262  -0.066   2.812  1.00  0.00           H  
HETATM   91  H24 UNL     1      -4.787   2.337   1.807  1.00  0.00           H  
HETATM   92  H25 UNL     1      -3.150   3.128   1.547  1.00  0.00           H  
HETATM   93  H26 UNL     1      -3.548   2.132   2.980  1.00  0.00           H  
HETATM   94  H27 UNL     1      -3.143   1.068  -2.291  1.00  0.00           H  
HETATM   95  H28 UNL     1      -0.767   1.188  -1.671  1.00  0.00           H  
HETATM   96  H29 UNL     1      -1.273  -0.486  -1.709  1.00  0.00           H  
HETATM   97  H30 UNL     1      -0.684  -0.845   0.394  1.00  0.00           H  
HETATM   98  H31 UNL     1       1.142   2.589  -0.840  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.802   2.953   0.854  1.00  0.00           H  
HETATM  100  H33 UNL     1      -0.544   2.712  -0.377  1.00  0.00           H  
HETATM  101  H34 UNL     1       0.924   0.105  -1.617  1.00  0.00           H  
HETATM  102  H35 UNL     1       1.204  -0.988  -0.203  1.00  0.00           H  
HETATM  103  H36 UNL     1       2.830   1.468  -0.854  1.00  0.00           H  
HETATM  104  H37 UNL     1       3.230  -0.187  -1.336  1.00  0.00           H  
HETATM  105  H38 UNL     1       3.393  -0.978   0.883  1.00  0.00           H  
HETATM  106  H39 UNL     1       4.978  -1.410   1.073  1.00  0.00           H  
HETATM  107  H40 UNL     1       7.344  -0.978   3.816  1.00  0.00           H  
HETATM  108  H41 UNL     1       7.323  -3.343   3.390  1.00  0.00           H  
HETATM  109  H42 UNL     1       5.754  -2.691   3.864  1.00  0.00           H  
HETATM  110  H43 UNL     1       6.226  -4.216   1.735  1.00  0.00           H  
HETATM  111  H44 UNL     1       9.061  -0.816   2.494  1.00  0.00           H  
HETATM  112  H45 UNL     1       9.207  -2.506   0.845  1.00  0.00           H  
HETATM  113  H46 UNL     1       8.108   0.628   1.038  1.00  0.00           H  
HETATM  114  H47 UNL     1       9.544   1.112   0.116  1.00  0.00           H  
HETATM  115  H48 UNL     1      10.447   0.857  -3.711  1.00  0.00           H  
HETATM  116  H49 UNL     1      10.241  -1.545  -4.215  1.00  0.00           H  
HETATM  117  H50 UNL     1       8.685  -0.811  -3.790  1.00  0.00           H  
HETATM  118  H51 UNL     1       9.426  -2.945  -2.869  1.00  0.00           H  
HETATM  119  H52 UNL     1      12.475  -0.027  -3.327  1.00  0.00           H  
HETATM  120  H53 UNL     1      12.592  -2.147  -2.482  1.00  0.00           H  
HETATM  121  H54 UNL     1      13.249   0.078  -0.985  1.00  0.00           H  
HETATM  122  H55 UNL     1      11.496   2.136  -1.945  1.00  0.00           H  
HETATM  123  H56 UNL     1      11.548  -1.107   0.005  1.00  0.00           H  
HETATM  124  H57 UNL     1      11.419   0.215   1.824  1.00  0.00           H  
HETATM  125  H58 UNL     1       6.598  -1.486  -0.508  1.00  0.00           H  
HETATM  126  H59 UNL     1       5.735   0.130  -1.520  1.00  0.00           H  
HETATM  127  H60 UNL     1       4.066   1.747   2.633  1.00  0.00           H  
HETATM  128  H61 UNL     1       2.579   2.221   3.426  1.00  0.00           H  
HETATM  129  H62 UNL     1       2.971   2.719   1.672  1.00  0.00           H  
HETATM  130  H63 UNL     1       2.974  -1.341   2.692  1.00  0.00           H  
HETATM  131  H64 UNL     1       1.900  -0.428   3.790  1.00  0.00           H  
HETATM  132  H65 UNL     1       3.692  -0.026   3.664  1.00  0.00           H  
HETATM  133  H66 UNL     1       0.687  -0.490   1.902  1.00  0.00           H  
HETATM  134  H67 UNL     1       0.665   2.381   2.942  1.00  0.00           H  
HETATM  135  H68 UNL     1       0.251   0.840   3.689  1.00  0.00           H  
HETATM  136  H69 UNL     1      -1.309   2.701   1.869  1.00  0.00           H  
HETATM  137  H70 UNL     1      -1.731   1.777   3.302  1.00  0.00           H  
HETATM  138  H71 UNL     1      -2.788  -0.998   2.720  1.00  0.00           H  
HETATM  139  H72 UNL     1      -1.223  -0.451   3.271  1.00  0.00           H  
HETATM  140  H73 UNL     1      -1.426  -1.520   1.788  1.00  0.00           H  
HETATM  141  H74 UNL     1      -5.193   1.229  -1.789  1.00  0.00           H  
HETATM  142  H75 UNL     1      -4.340   3.367  -1.588  1.00  0.00           H  
HETATM  143  H76 UNL     1      -5.257   3.684  -0.026  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   67
CONECT    3   71   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7   22   66
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   20   78
CONECT   11   12
CONECT   12   13   16   79
CONECT   13   14   14   15
CONECT   15   80
CONECT   16   17   18   81
CONECT   17   82
CONECT   18   19   20   83
CONECT   19   84
CONECT   20   21   85
CONECT   21   86
CONECT   22   23   87   88
CONECT   23   24   89   90
CONECT   24   25   26   64
CONECT   25   91   92   93
CONECT   26   27   27   66
CONECT   27   28   94
CONECT   28   29   95   96
CONECT   29   30   64   97
CONECT   30   31   32   61
CONECT   31   98   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35   58  105
CONECT   35   36
CONECT   36   37   56  106
CONECT   37   38
CONECT   38   39   41  107
CONECT   39   40  108  109
CONECT   40  110
CONECT   41   42   43  111
CONECT   42  112
CONECT   43   44   56  113
CONECT   44   45
CONECT   45   46   54  114
CONECT   46   47
CONECT   47   48   50  115
CONECT   48   49  116  117
CONECT   49  118
CONECT   50   51   52  119
CONECT   51  120
CONECT   52   53   54  121
CONECT   53  122
CONECT   54   55  123
CONECT   55  124
CONECT   56   57  125
CONECT   57  126
CONECT   58   59   60   61
CONECT   59  127  128  129
CONECT   60  130  131  132
CONECT   61   62  133
CONECT   62   63  134  135
CONECT   63   64  136  137
CONECT   64   65
CONECT   65  138  139  140
CONECT   66   67  141
CONECT   67  142  143
END
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SMILES for HMDB0040857 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
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INCHI for HMDB0040857 (28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside])

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)32(55)37(66-40)38(59)60)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(29(52)24(20-50)63-41)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
28-Glucuronyloleanolate 3-[galactosyl-(1->3)-glucoside]Generator
6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC48H76O19
Average Molecular Weight957.1056
Monoisotopic Molecular Weight956.49808025
IUPAC Name6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)32(55)37(66-40)38(59)60)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(29(52)24(20-50)63-41)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
InChI KeyZUBCYPGJTYQRFX-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
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Pyran
  • Hydroxy acid
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 10V, Positive-QTOFsplash10-02ei-0200306903-d3f2ed41c2ee3ca8586b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 20V, Positive-QTOFsplash10-069r-0300509500-126d9583a304f76f9dbf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 40V, Positive-QTOFsplash10-0aor-1500918301-b8ca35765fe373f767052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 10V, Negative-QTOFsplash10-06tr-0400106809-486655a8b7c44b3623eb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 20V, Negative-QTOFsplash10-005i-4800229814-c7ede4661f99dbf16f042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 40V, Negative-QTOFsplash10-0040-6900135300-d9d177085030d97f5be82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 10V, Positive-QTOFsplash10-0a4i-0001203908-b736cb6853a7219d7e072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 20V, Positive-QTOFsplash10-0670-0501902203-14e2ac80275a75d32f092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 40V, Positive-QTOFsplash10-00kb-2709774133-c3958aa5598cb7e141282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 10V, Negative-QTOFsplash10-0a4i-0100000219-cbe41010729ac40fb80f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 20V, Negative-QTOFsplash10-0a7i-6600101963-14aa77ab4ea3d849e0602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] 40V, Negative-QTOFsplash10-0pba-9100075340-5cb8d2eecea6b0ab26a22021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020684
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752955
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.