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Showing metabocard for 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid (HMDB0304603)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:02:56 UTC
Update Date2021-09-24 11:02:56 UTC
HMDB IDHMDB0304603
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid
Description3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid, also known as 3b-[2-O-(b-D-glucopyranosyl)-6-O-(a-L-arabinopyranosyl)-b-D-glucopyranosyloxy]oleana-12-ene-28-Oate or (3β)-3-[(O-α-L-arabinopyranosyl-(1→6)-O-[β-D-glucopyranosyl-(1→2)]-β-D-glucopyranosyl)oxy]olean-12-en-28-Oic acid, 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 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304603 (3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid)

  Mrv1652309272007472D          

 69 76  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0304603 (3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid)

HMDB0304603
     RDKit          3D
3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucop...
140147  0  0  0  0  0  0  0  0999 V2000
    8.6087   -1.5857    3.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1133   -2.3039    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -0.0422    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196    1.3609    1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0304603 (3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid)

  Mrv1652309272007472D          

 69 76  0  0  0  0            999 V2000
 2499.1722 2500.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7455 2497.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2498.4598 2497.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0384 2499.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5082 2499.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7455 2500.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2499.8844 2498.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5968 2500.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3039 2500.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2499.1720 2499.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 2499.8829 2499.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.5974 2499.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3118 2499.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.7448 2499.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.7448 2498.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 2501.3096 2502.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2502.0240 2500.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2502.0196 2504.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 2504.1644 2503.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0304603

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-40-37(64-39-36(56)33(53)31(51)25(19-48)61-39)34(54)32(52)26(62-40)21-60-38-35(55)30(50)24(49)20-59-38/h8,23-40,48-56H,9-21H2,1-7H3,(H,57,58)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1

> <INCHI_KEY>
NTJJBQYFTZCIAP-BZBJXUGXSA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.108

> <EXACT_MASS>
912.508250987

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.41360891379347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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-carboxylic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.9126614383333327

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.876582896732808

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259160557286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
224.90189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304603 (3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid)

HMDB0304603
     RDKit          3D
3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucop...
140147  0  0  0  0  0  0  0  0999 V2000
    8.6087   -1.5857    3.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903   -1.1026    1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   -2.3039    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -0.0422    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196    1.3609    1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419    1.6664    0.7073 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7484    1.9912   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9193    2.0280   -1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    2.2786   -1.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    2.8211    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    2.9650    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    1.6242    1.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5815    1.3175    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.7470    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.3245   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    0.6868   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    0.7609   -0.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0382    0.6122   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5150    1.7424   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -0.6266   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -1.3211   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057   -1.0015   -0.1802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6477   -0.6182   -0.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.5851   -0.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9155   -1.7204   -2.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.5417   -2.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2693    0.0397   -3.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.1071   -4.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    2.3574   -3.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8474    2.8192   -4.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    4.0003   -4.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    4.7947   -3.4944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5677    6.1571   -3.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    4.6665   -4.4121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3262    5.0277   -5.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    3.2498   -4.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4062    3.0649   -3.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    0.3657   -1.7673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9767    1.1559   -2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -0.4133   -0.6387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9975    0.5433    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -1.4730   -0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3553   -2.7327   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -3.4793    1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7971   -4.5914    1.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933   -5.2942    2.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1431   -6.4342    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669   -7.3402    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -5.8758    2.2779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7705   -6.4681    3.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5094   -4.7748    2.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7036   -5.4266    1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421   -3.9453    0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8397   -2.7729    0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -0.2255    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    0.8658    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -1.1121    2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    0.3100    0.9722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5908    1.5059    1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    1.6478    2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    1.8051    0.8949 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6356    3.2275    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.3611    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7945   -0.4486    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909   -1.8278    3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684   -2.3997    3.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -0.7271    3.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -2.7727    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -3.0705    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2870   -2.0023   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572   -0.1304    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -0.2833    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124    1.5477    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4274    2.0406    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    2.2085   -2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818    2.9167    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    3.7611    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.5544    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.4299    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.2709    2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    1.8422    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    1.8573    3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -0.3436   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -0.0495   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    1.6234   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.2183    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630    1.3315   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3966    2.2279   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -1.3247   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.3044   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.4396   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -1.2294   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -2.0498    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 63 64  1  0
 64  2  1  0
 63  6  1  0
 61 12  1  0
 61 17  1  0
 58 18  1  0
 42 24  1  0
 53 44  1  0
 36 29  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  3 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  9 75  1  0
 10 76  1  0
 10 77  1  0
 11 78  1  0
 11 79  1  0
 13 80  1  0
 13 81  1  0
 13 82  1  0
 15 83  1  0
 16 84  1  0
 16 85  1  0
 17 86  1  1
 19 87  1  0
 19 88  1  0
 19 89  1  0
 20 90  1  0
 20 91  1  0
 21 92  1  0
 21 93  1  0
 22 94  1  1
 24 95  1  1
 26 96  1  6
 27 97  1  0
 27 98  1  0
 29 99  1  1
 31100  1  0
 31101  1  0
 32102  1  1
 33103  1  0
 34104  1  1
 35105  1  0
 36106  1  6
 37107  1  0
 38108  1  1
 39109  1  0
 40110  1  6
 41111  1  0
 42112  1  1
 44113  1  1
 46114  1  1
 47115  1  0
 47116  1  0
 48117  1  0
 49118  1  6
 50119  1  0
 51120  1  1
 52121  1  0
 53122  1  6
 54123  1  0
 56124  1  0
 56125  1  0
 56126  1  0
 57127  1  0
 57128  1  0
 57129  1  0
 58130  1  1
 59131  1  0
 59132  1  0
 60133  1  0
 60134  1  0
 62135  1  0
 62136  1  0
 62137  1  0
 63138  1  6
 64139  1  0
 64140  1  0
M  END
Download

PDB for HMDB0304603 (3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4665.1214666.690   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4662.4584662.059   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    4661.1254661.287   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    4663.7924661.287   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4659.2724666.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4658.2824664.883   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0    4662.4584666.690   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0    4666.4514664.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4667.7814666.713   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4670.9674666.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4671.9574668.520   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4671.7744670.576   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4677.1084670.576   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    4674.4414665.956   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4675.7744665.185   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4673.1034663.645   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    4673.1034660.565   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4675.7744659.025   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    4677.1084667.496   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0    4673.1074671.344   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0    4669.1104669.017   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0    4666.4514669.017   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0    4674.4414670.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4673.1074669.804   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    4673.1074668.265   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    4674.4414667.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4675.7744668.265   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4675.7744669.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4675.7714663.646   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4674.4384662.876   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4674.4384661.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4675.7714660.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4677.1054661.336   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    4677.1054662.876   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0    4661.1294665.914   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4659.7954665.144   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4659.7954663.604   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    4661.1294662.834   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4665.1214668.238   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    4663.7874667.468   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4663.7874665.928   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4665.1214665.159   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4666.4484667.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    4666.4484665.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    4667.7824665.161   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    4669.1154665.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    4662.4574665.144   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    4662.4574663.604   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    4663.7914662.834   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    4665.1244663.604   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    4669.1114670.565   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    4667.7784669.796   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    4667.7784668.256   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    4669.1114667.486   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    4670.4454668.256   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    4670.4454669.796   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0    4674.4414672.115   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0    4673.1064672.885   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    4673.1064674.427   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    4671.7714675.197   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    4670.4374674.427   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    4670.4364672.886   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0    4671.7714672.115   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0    4669.1024675.197   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0    4669.1024672.115   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0    4671.7714676.738   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0    4667.7674672.886   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0    4674.4414675.197   0.000  0.00  0.00           O+0
HETATM   69  H   UNK     0    4674.4404673.656   0.000  0.00  0.00           H+0
CONECT    1   42                                                            
CONECT    2    3    4   48                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5   36                                                            
CONECT    6   36                                                            
CONECT    7   47                                                            
CONECT    8   44                                                            
CONECT    9   53                                                            
CONECT   10   55                                                            
CONECT   11   55                                                            
CONECT   12   24   56                                                       
CONECT   13   28                                                            
CONECT   14   15   26                                                       
CONECT   15   14   29                                                       
CONECT   16   30                                                            
CONECT   17   31                                                            
CONECT   18   32                                                            
CONECT   19   27                                                            
CONECT   20   24                                                            
CONECT   21   54                                                            
CONECT   22   43                                                            
CONECT   23   24   28   57                                                  
CONECT   24   20   12   23   25                                             
CONECT   25   24   26                                                       
CONECT   26   14   27   25                                                  
CONECT   27   19   26   28                                                  
CONECT   28   13   23   27                                                  
CONECT   29   30   15   34                                                  
CONECT   30   29   31   16                                                  
CONECT   31   30   32   17                                                  
CONECT   32   31   33   18                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   36   47                                                       
CONECT   36   35   37    6    5                                             
CONECT   37   36   38                                                       
CONECT   38   37   48                                                       
CONECT   39   40   43                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   50    1   44                                             
CONECT   43   44   39   22   53                                             
CONECT   44   43   45   42    8                                             
CONECT   45   44   46                                                       
CONECT   46   45   54                                                       
CONECT   47   48   35    7   41                                             
CONECT   48   47   49   38    2                                             
CONECT   49   48   50                                                       
CONECT   50   49   42                                                       
CONECT   51   52   56                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   43    9                                             
CONECT   54   53   55   46   21                                             
CONECT   55   54   56   11   10                                             
CONECT   56   51   55   12                                                  
CONECT   57   58   23                                                       
CONECT   58   57   59   63   69                                             
CONECT   59   60   58   68                                                  
CONECT   60   59   61   66                                                  
CONECT   61   60   62   64                                                  
CONECT   62   61   65   63                                                  
CONECT   63   62   58                                                       
CONECT   64   61                                                            
CONECT   65   62   67                                                       
CONECT   66   60                                                            
CONECT   67   65                                                            
CONECT   68   59                                                            
CONECT   69   58                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END
Download

3D PDB for HMDB0304603 (3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid)

COMPND    HMDB0304603
HETATM    1  C1  UNL     1       8.609  -1.586   3.173  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.190  -1.103   1.797  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.113  -2.304   0.877  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.111  -0.042   1.283  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.620   1.361   1.456  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.342   1.666   0.707  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.748   1.991  -0.691  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.919   2.028  -1.090  1.00  0.00           O  
HETATM    9  O2  UNL     1       6.749   2.279  -1.645  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.620   2.821   1.278  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.161   2.965   1.109  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.388   1.624   1.256  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.581   1.318   2.730  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.181   0.747   0.383  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.718   0.325  -0.757  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.371   0.687  -1.274  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.523   0.761  -0.061  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.038   0.612  -0.345  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.515   1.742  -1.123  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.912  -0.627  -1.235  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.364  -1.321  -1.196  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.406  -1.001  -0.180  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.648  -0.618  -0.696  1.00  0.00           O  
HETATM   24  C21 UNL     1      -3.574  -1.585  -0.809  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.915  -1.720  -2.148  1.00  0.00           O  
HETATM   26  C22 UNL     1      -4.385  -0.542  -2.752  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.269   0.040  -3.543  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.424   1.107  -4.310  1.00  0.00           O  
HETATM   29  C24 UNL     1      -3.702   2.357  -3.965  1.00  0.00           C  
HETATM   30  O6  UNL     1      -4.847   2.819  -4.634  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.342   4.000  -4.070  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.211   4.795  -3.494  1.00  0.00           C  
HETATM   33  O7  UNL     1      -4.568   6.157  -3.480  1.00  0.00           O  
HETATM   34  C27 UNL     1      -3.004   4.667  -4.412  1.00  0.00           C  
HETATM   35  O8  UNL     1      -3.326   5.028  -5.716  1.00  0.00           O  
HETATM   36  C28 UNL     1      -2.509   3.250  -4.422  1.00  0.00           C  
HETATM   37  O9  UNL     1      -1.406   3.065  -3.627  1.00  0.00           O  
HETATM   38  C29 UNL     1      -5.001   0.366  -1.767  1.00  0.00           C  
HETATM   39  O10 UNL     1      -5.977   1.156  -2.372  1.00  0.00           O  
HETATM   40  C30 UNL     1      -5.695  -0.413  -0.639  1.00  0.00           C  
HETATM   41  O11 UNL     1      -5.998   0.543   0.329  1.00  0.00           O  
HETATM   42  C31 UNL     1      -4.876  -1.473  -0.061  1.00  0.00           C  
HETATM   43  O12 UNL     1      -5.355  -2.733  -0.044  1.00  0.00           O  
HETATM   44  C32 UNL     1      -5.624  -3.479   1.024  1.00  0.00           C  
HETATM   45  O13 UNL     1      -4.797  -4.591   1.182  1.00  0.00           O  
HETATM   46  C33 UNL     1      -5.093  -5.294   2.313  1.00  0.00           C  
HETATM   47  C34 UNL     1      -4.143  -6.434   2.557  1.00  0.00           C  
HETATM   48  O14 UNL     1      -4.167  -7.340   1.483  1.00  0.00           O  
HETATM   49  C35 UNL     1      -6.497  -5.876   2.278  1.00  0.00           C  
HETATM   50  O15 UNL     1      -6.771  -6.468   3.503  1.00  0.00           O  
HETATM   51  C36 UNL     1      -7.509  -4.775   2.051  1.00  0.00           C  
HETATM   52  O16 UNL     1      -8.704  -5.427   1.642  1.00  0.00           O  
HETATM   53  C37 UNL     1      -7.042  -3.945   0.915  1.00  0.00           C  
HETATM   54  O17 UNL     1      -7.840  -2.773   0.888  1.00  0.00           O  
HETATM   55  C38 UNL     1      -0.956  -0.225   1.014  1.00  0.00           C  
HETATM   56  C39 UNL     1      -1.986   0.866   1.376  1.00  0.00           C  
HETATM   57  C40 UNL     1      -1.004  -1.112   2.285  1.00  0.00           C  
HETATM   58  C41 UNL     1       0.422   0.310   0.972  1.00  0.00           C  
HETATM   59  C42 UNL     1       0.591   1.506   1.835  1.00  0.00           C  
HETATM   60  C43 UNL     1       2.085   1.648   2.176  1.00  0.00           C  
HETATM   61  C44 UNL     1       2.938   1.805   0.895  1.00  0.00           C  
HETATM   62  C45 UNL     1       2.636   3.227   0.468  1.00  0.00           C  
HETATM   63  C46 UNL     1       6.562   0.361   0.729  1.00  0.00           C  
HETATM   64  C47 UNL     1       6.794  -0.449   1.939  1.00  0.00           C  
HETATM   65  H1  UNL     1       9.691  -1.828   3.190  1.00  0.00           H  
HETATM   66  H2  UNL     1       7.968  -2.400   3.531  1.00  0.00           H  
HETATM   67  H3  UNL     1       8.476  -0.727   3.860  1.00  0.00           H  
HETATM   68  H4  UNL     1       7.114  -2.773   0.978  1.00  0.00           H  
HETATM   69  H5  UNL     1       8.840  -3.070   1.225  1.00  0.00           H  
HETATM   70  H6  UNL     1       8.287  -2.002  -0.177  1.00  0.00           H  
HETATM   71  H7  UNL     1      10.057  -0.130   1.867  1.00  0.00           H  
HETATM   72  H8  UNL     1       9.392  -0.283   0.241  1.00  0.00           H  
HETATM   73  H9  UNL     1       8.512   1.548   2.547  1.00  0.00           H  
HETATM   74  H10 UNL     1       9.427   2.041   1.115  1.00  0.00           H  
HETATM   75  H11 UNL     1       6.931   2.209  -2.641  1.00  0.00           H  
HETATM   76  H12 UNL     1       6.982   2.917   2.344  1.00  0.00           H  
HETATM   77  H13 UNL     1       7.062   3.761   0.820  1.00  0.00           H  
HETATM   78  H14 UNL     1       4.833   3.554   2.000  1.00  0.00           H  
HETATM   79  H15 UNL     1       4.950   3.430   0.144  1.00  0.00           H  
HETATM   80  H16 UNL     1       4.510   0.271   2.996  1.00  0.00           H  
HETATM   81  H17 UNL     1       3.788   1.842   3.315  1.00  0.00           H  
HETATM   82  H18 UNL     1       5.482   1.857   3.166  1.00  0.00           H  
HETATM   83  H19 UNL     1       5.296  -0.344  -1.433  1.00  0.00           H  
HETATM   84  H20 UNL     1       3.014  -0.050  -2.028  1.00  0.00           H  
HETATM   85  H21 UNL     1       3.495   1.623  -1.856  1.00  0.00           H  
HETATM   86  H22 UNL     1       2.742  -0.218   0.496  1.00  0.00           H  
HETATM   87  H23 UNL     1      -0.063   1.332  -2.016  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.172   2.442  -0.665  1.00  0.00           H  
HETATM   89  H25 UNL     1       1.397   2.228  -1.640  1.00  0.00           H  
HETATM   90  H26 UNL     1       1.753  -1.325  -1.048  1.00  0.00           H  
HETATM   91  H27 UNL     1       1.118  -0.304  -2.316  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.149  -2.440  -1.184  1.00  0.00           H  
HETATM   93  H29 UNL     1      -0.867  -1.229  -2.211  1.00  0.00           H  
HETATM   94  H30 UNL     1      -1.687  -2.050   0.194  1.00  0.00           H  
HETATM   95  H31 UNL     1      -3.134  -2.607  -0.535  1.00  0.00           H  
HETATM   96  H32 UNL     1      -5.192  -0.870  -3.459  1.00  0.00           H  
HETATM   97  H33 UNL     1      -2.677  -0.795  -4.058  1.00  0.00           H  
HETATM   98  H34 UNL     1      -2.461   0.360  -2.760  1.00  0.00           H  
HETATM   99  H35 UNL     1      -3.853   2.623  -2.907  1.00  0.00           H  
HETATM  100  H36 UNL     1      -6.158   3.829  -3.343  1.00  0.00           H  
HETATM  101  H37 UNL     1      -5.790   4.588  -4.898  1.00  0.00           H  
HETATM  102  H38 UNL     1      -3.947   4.546  -2.468  1.00  0.00           H  
HETATM  103  H39 UNL     1      -5.462   6.284  -3.122  1.00  0.00           H  
HETATM  104  H40 UNL     1      -2.211   5.352  -4.058  1.00  0.00           H  
HETATM  105  H41 UNL     1      -3.447   6.014  -5.786  1.00  0.00           H  
HETATM  106  H42 UNL     1      -2.282   2.945  -5.444  1.00  0.00           H  
HETATM  107  H43 UNL     1      -1.299   3.810  -2.961  1.00  0.00           H  
HETATM  108  H44 UNL     1      -4.237   1.037  -1.346  1.00  0.00           H  
HETATM  109  H45 UNL     1      -6.585   0.632  -2.942  1.00  0.00           H  
HETATM  110  H46 UNL     1      -6.711  -0.755  -1.001  1.00  0.00           H  
HETATM  111  H47 UNL     1      -6.857   0.325   0.759  1.00  0.00           H  
HETATM  112  H48 UNL     1      -4.689  -1.214   1.012  1.00  0.00           H  
HETATM  113  H49 UNL     1      -5.492  -2.916   1.955  1.00  0.00           H  
HETATM  114  H50 UNL     1      -5.086  -4.669   3.260  1.00  0.00           H  
HETATM  115  H51 UNL     1      -4.493  -7.051   3.442  1.00  0.00           H  
HETATM  116  H52 UNL     1      -3.119  -6.121   2.823  1.00  0.00           H  
HETATM  117  H53 UNL     1      -3.275  -7.713   1.325  1.00  0.00           H  
HETATM  118  H54 UNL     1      -6.621  -6.634   1.489  1.00  0.00           H  
HETATM  119  H55 UNL     1      -7.639  -6.268   3.879  1.00  0.00           H  
HETATM  120  H56 UNL     1      -7.768  -4.209   2.958  1.00  0.00           H  
HETATM  121  H57 UNL     1      -8.994  -5.125   0.747  1.00  0.00           H  
HETATM  122  H58 UNL     1      -7.208  -4.510  -0.047  1.00  0.00           H  
HETATM  123  H59 UNL     1      -8.471  -2.838   0.128  1.00  0.00           H  
HETATM  124  H60 UNL     1      -2.968   0.349   1.403  1.00  0.00           H  
HETATM  125  H61 UNL     1      -1.953   1.726   0.727  1.00  0.00           H  
HETATM  126  H62 UNL     1      -1.815   1.203   2.417  1.00  0.00           H  
HETATM  127  H63 UNL     1      -0.667  -0.592   3.171  1.00  0.00           H  
HETATM  128  H64 UNL     1      -2.071  -1.454   2.367  1.00  0.00           H  
HETATM  129  H65 UNL     1      -0.446  -2.023   2.006  1.00  0.00           H  
HETATM  130  H66 UNL     1       1.100  -0.491   1.413  1.00  0.00           H  
HETATM  131  H67 UNL     1       0.140   2.430   1.503  1.00  0.00           H  
HETATM  132  H68 UNL     1       0.141   1.241   2.835  1.00  0.00           H  
HETATM  133  H69 UNL     1       2.057   2.598   2.757  1.00  0.00           H  
HETATM  134  H70 UNL     1       2.311   0.742   2.728  1.00  0.00           H  
HETATM  135  H71 UNL     1       3.042   3.504  -0.517  1.00  0.00           H  
HETATM  136  H72 UNL     1       1.561   3.475   0.451  1.00  0.00           H  
HETATM  137  H73 UNL     1       3.059   3.979   1.168  1.00  0.00           H  
HETATM  138  H74 UNL     1       7.018  -0.230  -0.119  1.00  0.00           H  
HETATM  139  H75 UNL     1       6.945   0.110   2.882  1.00  0.00           H  
HETATM  140  H76 UNL     1       6.023  -1.242   2.010  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    4   64
CONECT    3   68   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   10   63
CONECT    7    8    8    9
CONECT    9   75
CONECT   10   11   76   77
CONECT   11   12   78   79
CONECT   12   13   14   61
CONECT   13   80   81   82
CONECT   14   15   15   63
CONECT   15   16   83
CONECT   16   17   84   85
CONECT   17   18   61   86
CONECT   18   19   20   58
CONECT   19   87   88   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   55   94
CONECT   23   24
CONECT   24   25   42   95
CONECT   25   26
CONECT   26   27   38   96
CONECT   27   28   97   98
CONECT   28   29
CONECT   29   30   36   99
CONECT   30   31
CONECT   31   32  100  101
CONECT   32   33   34  102
CONECT   33  103
CONECT   34   35   36  104
CONECT   35  105
CONECT   36   37  106
CONECT   37  107
CONECT   38   39   40  108
CONECT   39  109
CONECT   40   41   42  110
CONECT   41  111
CONECT   42   43  112
CONECT   43   44
CONECT   44   45   53  113
CONECT   45   46
CONECT   46   47   49  114
CONECT   47   48  115  116
CONECT   48  117
CONECT   49   50   51  118
CONECT   50  119
CONECT   51   52   53  120
CONECT   52  121
CONECT   53   54  122
CONECT   54  123
CONECT   55   56   57   58
CONECT   56  124  125  126
CONECT   57  127  128  129
CONECT   58   59  130
CONECT   59   60  131  132
CONECT   60   61  133  134
CONECT   61   62
CONECT   62  135  136  137
CONECT   63   64  138
CONECT   64  139  140
END
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SMILES for HMDB0304603 (3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid)

[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0304603 (3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid)

InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-40-37(64-39-36(56)33(53)31(51)25(19-48)61-39)34(54)32(52)26(62-40)21-60-38-35(55)30(50)24(49)20-59-38/h8,23-40,48-56H,9-21H2,1-7H3,(H,57,58)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
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Synonyms
ValueSource
3-O-{beta-D-glucopyranosyl(1_2)-[a-L-arabinopyranosyl(1_6)]-b-D-glucopyranosyl}-oleanolateGenerator
3-O-{beta-D-glucopyranosyl(1_2)-[a-L-arabinopyranosyl(1_6)]-b-D-glucopyranosyl}-oleanolic acidGenerator
3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolateGenerator
3-O-{beta-D-glucopyranosyl(1_2)-[α-L-arabinopyranosyl(1_6)]-β-D-glucopyranosyl}-oleanolateGenerator
3-O-{beta-D-glucopyranosyl(1_2)-[α-L-arabinopyranosyl(1_6)]-β-D-glucopyranosyl}-oleanolic acidGenerator
3b-[2-O-(b-D-Glucopyranosyl)-6-O-(a-L-arabinopyranosyl)-b-D-glucopyranosyloxy]oleana-12-ene-28-OateHMDB
3b-[2-O-(b-D-Glucopyranosyl)-6-O-(a-L-arabinopyranosyl)-b-D-glucopyranosyloxy]oleana-12-ene-28-Oic acidHMDB
3beta-[2-O-(beta-D-Glucopyranosyl)-6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyloxy]oleana-12-ene-28-OateHMDB
3Β-[2-O-(β-D-glucopyranosyl)-6-O-(α-L-arabinopyranosyl)-β-D-glucopyranosyloxy]oleana-12-ene-28-OateHMDB
3Β-[2-O-(β-D-glucopyranosyl)-6-O-(α-L-arabinopyranosyl)-β-D-glucopyranosyloxy]oleana-12-ene-28-Oic acidHMDB
(4AS,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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-carboxylateHMDB
(3beta)-3-[(O-alpha-L-Arabinopyranosyl-(1->6)-O-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl)oxy]olean-12-en-28-Oic acidHMDB
(3Β)-3-[(O-α-L-arabinopyranosyl-(1→6)-O-[β-D-glucopyranosyl-(1→2)]-β-D-glucopyranosyl)oxy]olean-12-en-28-Oic acidHMDB
3-O-{beta-D-glucopyranosyl(1->2)-[alpha-L-arabinopyranosyl(1->6)]-beta-D-glucopyranosyl}-oleanolic acidHMDB
3-O-{β-D-glucopyranosyl(1→2)-[α-L-arabinopyranosyl(1→6)]-β-D-glucopyranosyl}-oleanolic acidHMDB
Chemical FormulaC47H76O17
Average Molecular Weight913.108
Monoisotopic Molecular Weight912.508250987
IUPAC Name(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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-carboxylic acid
Traditional Name(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-40-37(64-39-36(56)33(53)31(51)25(19-48)61-39)34(54)32(52)26(62-40)21-60-38-35(55)30(50)24(49)20-59-38/h8,23-40,48-56H,9-21H2,1-7H3,(H,57,58)/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
InChI KeyNTJJBQYFTZCIAP-BZBJXUGXSA-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
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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 - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 10V, Positive-QTOFsplash10-0bua-0200900851-6d96810670c84e6e4f562019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 20V, Positive-QTOFsplash10-0a5i-0100902400-eb13a5a8ae21352587b42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 40V, Positive-QTOFsplash10-0a59-1312901210-b8a9d9d11ff890f9db692019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 10V, Negative-QTOFsplash10-06ue-3900800653-3e40b4c8377f174550a52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 20V, Negative-QTOFsplash10-0bwa-2900700320-b8b1801b59769881914c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 40V, Negative-QTOFsplash10-0a4i-4610900000-4bda96c5f4d31c370ad02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 10V, Positive-QTOFsplash10-03dj-0201300659-f33a6204b6b71a2973682021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 20V, Positive-QTOFsplash10-0udi-0219106802-99c56e59565543a6ad912021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 40V, Positive-QTOFsplash10-00n0-1954110401-2d0699f16fbe55d21ce32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 10V, Negative-QTOFsplash10-03di-0200000559-09a89e85168f1295e4452021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 20V, Negative-QTOFsplash10-02di-4001005920-9a960afbae7e690101622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-O-{beta-D-Glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid 40V, Negative-QTOFsplash10-052g-9100047210-3451ba80c1187e695bb42021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB093553
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102237586
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 ReferencesNot Available