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Showing metabocard for 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside (HMDB0036362)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:29:53 UTC
Update Date2022-03-07 02:54:53 UTC
HMDB IDHMDB0036362
Secondary Accession Numbers
  • HMDB36362
Metabolite Identification
Common Name28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside
Description28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside 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-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036362 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside)

  Mrv0541 02241210162D          

 64 71  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0036362 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside)

HMDB0036362
     RDKit          3D
28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside
140147  0  0  0  0  0  0  0  0999 V2000
    3.8906   -3.6379   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -2.3778   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -2.2582    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -1.2333   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -0.5938   -2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.2903   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036362 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside)

  Mrv0541 02241210162D          

 64 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036362

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-37(57)34(54)32(52)26(62-40)21-60-38-36(56)33(53)31(51)25(19-48)61-38)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)63-39-35(55)30(50)24(49)20-59-39/h8,23-40,48-57H,9-21H2,1-7H3

> <INCHI_KEY>
NFIQKUQYFSTGFU-UHFFFAOYSA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.0961

> <EXACT_MASS>
912.508251006

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
97.67930680679463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.415428990666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197881391468279

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752526923571827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
224.91980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036362 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside)

HMDB0036362
     RDKit          3D
28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside
140147  0  0  0  0  0  0  0  0999 V2000
    3.8906   -3.6379   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -2.3778   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -2.2582    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -1.2333   -2.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -0.5938   -2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -0.2903   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    0.8600   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.8823   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.9256   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    2.0653    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    2.7298   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793    2.5345    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243    1.2951   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486    1.2887    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588    0.2036   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611    0.6189   -1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3302    1.5342   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340    1.4271   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1560    0.1340   -1.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6101    1.3595    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9457    2.3407    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3218   -0.0166    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4402   -0.8507    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822   -0.6451    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790   -1.8497    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    2.6135    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    3.8895    2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    1.6239    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220    0.3104    2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.8200    2.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.6907    2.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    0.1776   -2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -0.9583   -2.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -1.7896   -1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -3.2329   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272   -1.7117   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.8827    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -2.1385    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -1.0554    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808   -0.9340    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -1.7241    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6465    0.4941    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601    0.7888    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049    0.7545    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0986    1.1684    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4278    2.3981    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5377    3.2604    1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3780    2.6041    2.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7878    2.7393    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6947    2.0858    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8975    2.0625    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0723    2.5087   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7352    2.4291   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9136    3.7311   -1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8510   -0.6472   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -0.5661   -1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9624   -1.3451    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643   -1.4234   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287   -1.7902   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -2.4085   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -1.3199   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.1525   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078   -1.4698   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -2.6659   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -4.4844   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -3.4981   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -3.7784   -2.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -1.8348    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -1.6097    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   -3.2758    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -0.5117   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -1.5877   -2.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -1.2007   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    0.3832   -3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    2.7902    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    3.3955   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    1.3822   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886    0.3725   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7891   -0.4480   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    2.5958   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921    2.1293   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    1.6308   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1144    0.1438   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6919    1.5533    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3504    2.3045    2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463    0.0971    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2098   -0.3120    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578   -0.9482    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2540   -2.2315    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405    2.2888    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    4.5640    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    1.8320    3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2179   -0.2703    2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    2.6605    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    0.4617    3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    0.9017   -2.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0036362 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.649   2.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.649   0.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.314   0.122   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.982   0.893   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.982   2.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.314   3.205   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.648   0.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.684   0.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.684   2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.648   3.205   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.013   3.205   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.013   4.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.684   5.506   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.648   4.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.342   2.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.669   3.205   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.669   4.740   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.342   5.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.993   5.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.993   7.033   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.669   7.794   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.342   7.033   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.898   9.131   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.440   9.131   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.085  -1.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.543  -1.215   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.982   3.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.684   3.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.013   1.662   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.993   3.978   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.343   4.740   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.993   2.436   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.985   0.122   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.322   0.893   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.322   2.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.659   3.205   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.996   2.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.996   0.893   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.659   0.122   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -11.333   3.205   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.659   4.740   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.985   3.205   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.330   1.665   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.330   0.122   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.665  -0.649   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.997   0.122   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.997   1.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.665   2.434   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.665  -2.192   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.328  -2.963   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.665   3.976   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.333   2.436   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      11.333  -0.649   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.328  -4.506   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.996  -5.280   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.996  -6.820   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.328  -7.589   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.657  -6.820   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.657  -5.280   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.659  -7.591   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.322  -6.820   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.328  -9.131   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.994  -7.591   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.994  -4.508   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   27                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   28                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   30                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   18   21                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    5                                                            
CONECT   28    9                                                            
CONECT   29   11                                                            
CONECT   30   17   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   43                                                       
CONECT   33    2   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   34   38                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   32   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   43   47   51                                                  
CONECT   49   45   50                                                       
CONECT   50   49   54                                                       
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   50   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   54   58   64                                                  
CONECT   60   56   61                                                       
CONECT   61   60                                                            
CONECT   62   57                                                            
CONECT   63   58                                                            
CONECT   64   59                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END
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3D PDB for HMDB0036362 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside)

COMPND    HMDB0036362
HETATM    1  C1  UNL     1       3.891  -3.638  -1.725  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.250  -2.378  -1.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.831  -2.258   0.251  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.539  -1.233  -2.041  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.317  -0.594  -2.633  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.344  -0.290  -1.533  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.868   0.860  -0.750  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.114   1.882  -0.637  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.086   0.926  -0.138  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.502   2.065   0.589  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.491   2.730  -0.092  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.779   2.535   0.235  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.424   1.295  -0.337  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.749   1.289   0.099  1.00  0.00           O  
HETATM   15  C11 UNL     1       8.459   0.204  -0.355  1.00  0.00           C  
HETATM   16  O5  UNL     1       9.461   0.619  -1.228  1.00  0.00           O  
HETATM   17  C12 UNL     1      10.330   1.534  -0.703  1.00  0.00           C  
HETATM   18  C13 UNL     1      11.634   1.427  -1.500  1.00  0.00           C  
HETATM   19  O6  UNL     1      12.156   0.134  -1.386  1.00  0.00           O  
HETATM   20  C14 UNL     1      10.610   1.360   0.757  1.00  0.00           C  
HETATM   21  O7  UNL     1       9.946   2.341   1.530  1.00  0.00           O  
HETATM   22  C15 UNL     1      10.322  -0.017   1.277  1.00  0.00           C  
HETATM   23  O8  UNL     1      11.440  -0.851   1.169  1.00  0.00           O  
HETATM   24  C16 UNL     1       9.082  -0.645   0.704  1.00  0.00           C  
HETATM   25  O9  UNL     1       9.479  -1.850   0.081  1.00  0.00           O  
HETATM   26  C17 UNL     1       6.102   2.614   1.721  1.00  0.00           C  
HETATM   27  O10 UNL     1       5.852   3.889   2.215  1.00  0.00           O  
HETATM   28  C18 UNL     1       5.186   1.624   2.408  1.00  0.00           C  
HETATM   29  O11 UNL     1       5.622   0.310   2.238  1.00  0.00           O  
HETATM   30  C19 UNL     1       3.750   1.820   2.026  1.00  0.00           C  
HETATM   31  O12 UNL     1       3.041   0.691   2.427  1.00  0.00           O  
HETATM   32  C20 UNL     1      -0.004   0.178  -2.107  1.00  0.00           C  
HETATM   33  C21 UNL     1      -0.813  -0.958  -2.658  1.00  0.00           C  
HETATM   34  C22 UNL     1      -1.453  -1.790  -1.530  1.00  0.00           C  
HETATM   35  C23 UNL     1      -1.410  -3.233  -2.015  1.00  0.00           C  
HETATM   36  C24 UNL     1      -0.427  -1.712  -0.448  1.00  0.00           C  
HETATM   37  C25 UNL     1      -0.853  -1.883   0.791  1.00  0.00           C  
HETATM   38  C26 UNL     1      -2.308  -2.139   1.035  1.00  0.00           C  
HETATM   39  C27 UNL     1      -3.075  -1.055   0.262  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.481  -0.934   0.690  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.589  -1.724   2.025  1.00  0.00           C  
HETATM   42  C30 UNL     1      -4.646   0.494   1.235  1.00  0.00           C  
HETATM   43  C31 UNL     1      -6.060   0.789   1.599  1.00  0.00           C  
HETATM   44  C32 UNL     1      -6.805   0.754   0.274  1.00  0.00           C  
HETATM   45  O13 UNL     1      -8.099   1.168   0.579  1.00  0.00           O  
HETATM   46  C33 UNL     1      -8.428   2.398   0.030  1.00  0.00           C  
HETATM   47  O14 UNL     1      -8.538   3.260   1.161  1.00  0.00           O  
HETATM   48  C34 UNL     1      -9.378   2.604   2.056  1.00  0.00           C  
HETATM   49  C35 UNL     1     -10.788   2.739   1.563  1.00  0.00           C  
HETATM   50  O15 UNL     1     -11.695   2.086   2.419  1.00  0.00           O  
HETATM   51  C36 UNL     1     -10.897   2.063   0.213  1.00  0.00           C  
HETATM   52  O16 UNL     1     -12.072   2.509  -0.387  1.00  0.00           O  
HETATM   53  C37 UNL     1      -9.735   2.429  -0.684  1.00  0.00           C  
HETATM   54  O17 UNL     1      -9.914   3.731  -1.163  1.00  0.00           O  
HETATM   55  C38 UNL     1      -6.851  -0.647  -0.206  1.00  0.00           C  
HETATM   56  C39 UNL     1      -7.430  -0.566  -1.630  1.00  0.00           C  
HETATM   57  C40 UNL     1      -7.962  -1.345   0.601  1.00  0.00           C  
HETATM   58  C41 UNL     1      -5.564  -1.423  -0.162  1.00  0.00           C  
HETATM   59  C42 UNL     1      -5.229  -1.790  -1.589  1.00  0.00           C  
HETATM   60  C43 UNL     1      -3.842  -2.409  -1.553  1.00  0.00           C  
HETATM   61  C44 UNL     1      -2.815  -1.320  -1.186  1.00  0.00           C  
HETATM   62  C45 UNL     1      -3.294  -0.152  -2.064  1.00  0.00           C  
HETATM   63  C46 UNL     1       1.008  -1.470  -0.661  1.00  0.00           C  
HETATM   64  C47 UNL     1       1.764  -2.666  -1.152  1.00  0.00           C  
HETATM   65  H1  UNL     1       3.532  -4.484  -1.097  1.00  0.00           H  
HETATM   66  H2  UNL     1       4.979  -3.498  -1.649  1.00  0.00           H  
HETATM   67  H3  UNL     1       3.571  -3.778  -2.758  1.00  0.00           H  
HETATM   68  H4  UNL     1       4.871  -1.835   0.120  1.00  0.00           H  
HETATM   69  H5  UNL     1       3.340  -1.610   0.966  1.00  0.00           H  
HETATM   70  H6  UNL     1       4.005  -3.276   0.670  1.00  0.00           H  
HETATM   71  H7  UNL     1       4.217  -0.512  -1.549  1.00  0.00           H  
HETATM   72  H8  UNL     1       4.140  -1.588  -2.937  1.00  0.00           H  
HETATM   73  H9  UNL     1       1.891  -1.201  -3.446  1.00  0.00           H  
HETATM   74  H10 UNL     1       2.638   0.383  -3.059  1.00  0.00           H  
HETATM   75  H11 UNL     1       2.629   2.790   0.538  1.00  0.00           H  
HETATM   76  H12 UNL     1       6.365   3.396  -0.213  1.00  0.00           H  
HETATM   77  H13 UNL     1       6.446   1.382  -1.442  1.00  0.00           H  
HETATM   78  H14 UNL     1       5.889   0.373  -0.082  1.00  0.00           H  
HETATM   79  H15 UNL     1       7.789  -0.448  -0.975  1.00  0.00           H  
HETATM   80  H16 UNL     1       9.976   2.596  -0.847  1.00  0.00           H  
HETATM   81  H17 UNL     1      12.392   2.129  -1.124  1.00  0.00           H  
HETATM   82  H18 UNL     1      11.413   1.631  -2.572  1.00  0.00           H  
HETATM   83  H19 UNL     1      13.114   0.144  -1.181  1.00  0.00           H  
HETATM   84  H20 UNL     1      11.692   1.553   0.913  1.00  0.00           H  
HETATM   85  H21 UNL     1      10.350   2.304   2.441  1.00  0.00           H  
HETATM   86  H22 UNL     1      10.146   0.097   2.386  1.00  0.00           H  
HETATM   87  H23 UNL     1      12.210  -0.312   1.490  1.00  0.00           H  
HETATM   88  H24 UNL     1       8.358  -0.948   1.492  1.00  0.00           H  
HETATM   89  H25 UNL     1      10.254  -2.231   0.543  1.00  0.00           H  
HETATM   90  H26 UNL     1       7.140   2.289   1.867  1.00  0.00           H  
HETATM   91  H27 UNL     1       6.332   4.564   1.694  1.00  0.00           H  
HETATM   92  H28 UNL     1       5.286   1.832   3.508  1.00  0.00           H  
HETATM   93  H29 UNL     1       5.218  -0.270   2.921  1.00  0.00           H  
HETATM   94  H30 UNL     1       3.358   2.660   2.672  1.00  0.00           H  
HETATM   95  H31 UNL     1       3.227   0.462   3.391  1.00  0.00           H  
HETATM   96  H32 UNL     1       0.170   0.902  -2.905  1.00  0.00           H  
HETATM   97  H33 UNL     1      -0.458   0.677  -1.215  1.00  0.00           H  
HETATM   98  H34 UNL     1      -1.548  -0.617  -3.396  1.00  0.00           H  
HETATM   99  H35 UNL     1      -0.106  -1.581  -3.249  1.00  0.00           H  
HETATM  100  H36 UNL     1      -2.235  -3.856  -1.623  1.00  0.00           H  
HETATM  101  H37 UNL     1      -0.499  -3.775  -1.684  1.00  0.00           H  
HETATM  102  H38 UNL     1      -1.517  -3.288  -3.119  1.00  0.00           H  
HETATM  103  H39 UNL     1      -0.129  -1.832   1.594  1.00  0.00           H  
HETATM  104  H40 UNL     1      -2.609  -3.146   0.761  1.00  0.00           H  
HETATM  105  H41 UNL     1      -2.448  -2.033   2.120  1.00  0.00           H  
HETATM  106  H42 UNL     1      -2.472  -0.126   0.497  1.00  0.00           H  
HETATM  107  H43 UNL     1      -4.142  -1.206   2.860  1.00  0.00           H  
HETATM  108  H44 UNL     1      -4.329  -2.771   1.881  1.00  0.00           H  
HETATM  109  H45 UNL     1      -5.704  -1.719   2.230  1.00  0.00           H  
HETATM  110  H46 UNL     1      -4.034   0.594   2.176  1.00  0.00           H  
HETATM  111  H47 UNL     1      -4.278   1.269   0.581  1.00  0.00           H  
HETATM  112  H48 UNL     1      -6.486   0.162   2.376  1.00  0.00           H  
HETATM  113  H49 UNL     1      -6.108   1.833   1.949  1.00  0.00           H  
HETATM  114  H50 UNL     1      -6.272   1.476  -0.382  1.00  0.00           H  
HETATM  115  H51 UNL     1      -7.637   2.859  -0.577  1.00  0.00           H  
HETATM  116  H52 UNL     1      -9.249   2.977   3.095  1.00  0.00           H  
HETATM  117  H53 UNL     1      -9.174   1.506   2.125  1.00  0.00           H  
HETATM  118  H54 UNL     1     -11.086   3.787   1.535  1.00  0.00           H  
HETATM  119  H55 UNL     1     -12.523   2.597   2.517  1.00  0.00           H  
HETATM  120  H56 UNL     1     -10.981   0.978   0.358  1.00  0.00           H  
HETATM  121  H57 UNL     1     -11.881   2.997  -1.234  1.00  0.00           H  
HETATM  122  H58 UNL     1      -9.737   1.768  -1.556  1.00  0.00           H  
HETATM  123  H59 UNL     1      -9.061   4.006  -1.580  1.00  0.00           H  
HETATM  124  H60 UNL     1      -6.977   0.246  -2.211  1.00  0.00           H  
HETATM  125  H61 UNL     1      -7.505  -1.531  -2.121  1.00  0.00           H  
HETATM  126  H62 UNL     1      -8.504  -0.249  -1.466  1.00  0.00           H  
HETATM  127  H63 UNL     1      -8.960  -1.122   0.161  1.00  0.00           H  
HETATM  128  H64 UNL     1      -7.999  -0.982   1.647  1.00  0.00           H  
HETATM  129  H65 UNL     1      -7.844  -2.447   0.528  1.00  0.00           H  
HETATM  130  H66 UNL     1      -5.892  -2.441   0.238  1.00  0.00           H  
HETATM  131  H67 UNL     1      -5.864  -2.672  -1.935  1.00  0.00           H  
HETATM  132  H68 UNL     1      -5.404  -1.042  -2.334  1.00  0.00           H  
HETATM  133  H69 UNL     1      -3.672  -2.793  -2.572  1.00  0.00           H  
HETATM  134  H70 UNL     1      -3.928  -3.182  -0.764  1.00  0.00           H  
HETATM  135  H71 UNL     1      -3.588  -0.512  -3.074  1.00  0.00           H  
HETATM  136  H72 UNL     1      -4.168   0.348  -1.608  1.00  0.00           H  
HETATM  137  H73 UNL     1      -2.576   0.640  -2.202  1.00  0.00           H  
HETATM  138  H74 UNL     1       1.468  -1.230   0.343  1.00  0.00           H  
HETATM  139  H75 UNL     1       1.599  -3.568  -0.540  1.00  0.00           H  
HETATM  140  H76 UNL     1       1.607  -2.877  -2.253  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   32   63
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   30   75
CONECT   11   12
CONECT   12   13   26   76
CONECT   13   14   77   78
CONECT   14   15
CONECT   15   16   24   79
CONECT   16   17
CONECT   17   18   20   80
CONECT   18   19   81   82
CONECT   19   83
CONECT   20   21   22   84
CONECT   21   85
CONECT   22   23   24   86
CONECT   23   87
CONECT   24   25   88
CONECT   25   89
CONECT   26   27   28   90
CONECT   27   91
CONECT   28   29   30   92
CONECT   29   93
CONECT   30   31   94
CONECT   31   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35   36   61
CONECT   35  100  101  102
CONECT   36   37   37   63
CONECT   37   38  103
CONECT   38   39  104  105
CONECT   39   40   61  106
CONECT   40   41   42   58
CONECT   41  107  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44   45   55  114
CONECT   45   46
CONECT   46   47   53  115
CONECT   47   48
CONECT   48   49  116  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 HMDB0036362 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0036362 (28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside)

InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-37(57)34(54)32(52)26(62-40)21-60-38-36(56)33(53)31(51)25(19-48)61-38)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)63-39-35(55)30(50)24(49)20-59-39/h8,23-40,48-57H,9-21H2,1-7H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
28-[Glucosyl-(1->6)-glucosyl]oleanolate 3-arabinosideGenerator
3,4,5-Trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
Chemical FormulaC47H76O17
Average Molecular Weight913.0961
Monoisotopic Molecular Weight912.508251006
IUPAC Name3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number120481-38-1
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-37(57)34(54)32(52)26(62-40)21-60-38-36(56)33(53)31(51)25(19-48)61-38)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)63-39-35(55)30(50)24(49)20-59-39/h8,23-40,48-57H,9-21H2,1-7H3
InChI KeyNFIQKUQYFSTGFU-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
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point227 - 230 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015237
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14284451
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.