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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:33:58 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034668

Secondary Accession Numbers

HMDB34668

Metabolite Identification

Common Name

(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside

Description

(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside, also known as vinaginsenoside R15, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241210022D          

 57 62  0  0  0  0            999 V2000
   -3.6048   -0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3218   -1.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7851    1.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4648   -2.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -3.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -3.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -4.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -5.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -3.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    3.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539    4.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    5.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    4.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    5.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    5.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0034668
     RDKit          3D
(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside
129134  0  0  0  0  0  0  0  0999 V2000
    6.0923    5.9160    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    4.5662   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6297    4.8230   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117    3.8131    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    3.8517   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    2.7628    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    2.0380    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.6177   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    0.7607   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.1255    0.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.1232    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -1.8104    1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -3.1523    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -4.0051    2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -3.6728    3.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -3.3314    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -2.8294    2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183   -2.5088    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -3.2324   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -1.1549    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -0.2209    1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -0.2041   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.2955    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.3710    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    0.5161   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    1.9262   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.3204   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.3989   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.2983   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.2017   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6413   -0.8646   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -2.3462   -2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -0.2443   -3.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    0.8837   -3.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    0.2756   -3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606    1.1508   -3.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797   -0.2391   -2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    0.7730   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -1.5593   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -0.2534   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951   -0.7756   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551   -0.3447    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -1.2909    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562   -1.0013    2.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276    0.2396    3.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0417    6.2186    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8035    5.4278   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816    5.3830   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    3.8327   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835    4.4001    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    4.2690   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    2.3508    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    2.6347   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    2.0286    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    1.1457   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -0.1513   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    1.5324   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -1.7406   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -3.4768    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -3.8415    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1494    0.6043   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -2.5207   -3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -2.8899   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -2.8506   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    0.1590   -4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210022D          

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M  END
> <DATABASE_ID>
HMDB0034668

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O15/c1-37(2,53)12-9-13-42(8,57-36-33(52)31(50)29(48)24(19-44)56-36)20-10-15-40(6)27(20)21(45)16-25-39(5)14-11-26(46)38(3,4)34(39)22(17-41(25,40)7)54-35-32(51)30(49)28(47)23(18-43)55-35/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3/b12-9+

> <INCHI_KEY>
HMCPMOZTKYWJSJ-FMIVXFBMSA-N

> <FORMULA>
C42H72O15

> <MOLECULAR_WEIGHT>
817.0121

> <EXACT_MASS>
816.487121634

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
89.28560507614186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4E)-2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.5900476836666707

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430462073543648

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909324685090088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428030016

> <JCHEM_POLAR_SURFACE_AREA>
259.44999999999993

> <JCHEM_REFRACTIVITY>
205.60370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4E)-2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034668
     RDKit          3D
(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside
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M  END

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      -6.729  -0.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.729  -2.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.398  -3.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.068  -2.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.068  -0.992   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.398  -0.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.734  -3.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.404  -2.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.404  -0.992   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.734  -0.226   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.078  -0.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.078   1.307   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.404   2.065   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.734   1.307   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.378  -0.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.264   0.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.378   1.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.169  -4.642   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.628  -4.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.378   3.311   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.067  -3.303   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.068   0.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.404   0.545   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.466   3.607   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.040   4.082   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.378   4.852   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.734  -4.845   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.078  -1.767   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.714   4.082   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.052   3.311   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.391   4.082   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.729   3.311   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.067   4.082   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.729   1.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.067   2.541   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.734  -6.386   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.068  -7.151   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.068  -8.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.734  -9.469   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.404  -8.693   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.404  -7.151   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.398  -9.469   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.729  -8.693   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.734 -11.010   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.063  -9.469   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.063  -6.386   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.378   6.394   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.714   7.172   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.714   8.711   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.378   9.469   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.040   8.711   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.040   7.172   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.052   9.484   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.375   8.711   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.378  11.010   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.283   9.484   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.283   6.394   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4   18   19                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   24                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   20                                                  
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20   17   25   26   29                                             
CONECT   21    2                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   13                                                            
CONECT   25   20                                                            
CONECT   26   20   47                                                       
CONECT   27    7   36                                                       
CONECT   28   11                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   27   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   45                                                  
CONECT   41   36   40   46                                                  
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   41                                                            
CONECT   47   26   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   56                                                  
CONECT   52   47   51   57                                                  
CONECT   53   49   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   51                                                            
CONECT   57   52                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

COMPND    HMDB0034668
HETATM    1  C1  UNL     1       6.092   5.916   0.453  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.240   4.566  -0.215  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.630   4.823  -1.662  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.212   3.813   0.443  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.934   3.852  -0.248  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.689   2.763   0.434  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.378   2.038   0.407  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.567   0.618  -0.093  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.147   0.761  -1.505  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.588   0.125   0.667  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.023  -1.123   0.489  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.805  -1.810   1.712  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.050  -3.152   1.462  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.389  -4.005   2.541  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.906  -3.673   3.804  1.00  0.00           O  
HETATM   16  C12 UNL     1       6.552  -3.331   1.491  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.987  -2.829   2.731  1.00  0.00           O  
HETATM   18  C13 UNL     1       7.118  -2.509   0.365  1.00  0.00           C  
HETATM   19  O6  UNL     1       7.039  -3.232  -0.819  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.517  -1.155   0.237  1.00  0.00           C  
HETATM   21  O7  UNL     1       7.090  -0.221   1.106  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.325  -0.204  -0.079  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.802  -0.295   1.323  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.468   0.371   1.340  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.011   0.516  -0.108  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.550   1.926  -0.198  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.220   0.320  -0.963  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.084  -0.399  -2.243  1.00  0.00           C  
HETATM   29  O8  UNL     1       2.174  -1.298  -2.365  1.00  0.00           O  
HETATM   30  C22 UNL     1      -0.143  -1.202  -2.495  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.310  -0.465  -1.874  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.641  -0.865  -2.415  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.803  -2.346  -2.607  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.725  -0.244  -3.794  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.731   0.884  -3.851  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.055   0.276  -3.535  1.00  0.00           C  
HETATM   37  O9  UNL     1      -6.061   1.151  -3.846  1.00  0.00           O  
HETATM   38  C29 UNL     1      -5.080  -0.239  -2.111  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.903   0.773  -1.333  1.00  0.00           C  
HETATM   40  C31 UNL     1      -5.801  -1.559  -2.054  1.00  0.00           C  
HETATM   41  C32 UNL     1      -3.708  -0.253  -1.521  1.00  0.00           C  
HETATM   42  C33 UNL     1      -3.595  -0.776  -0.148  1.00  0.00           C  
HETATM   43  O10 UNL     1      -4.555  -0.345   0.725  1.00  0.00           O  
HETATM   44  C34 UNL     1      -5.011  -1.291   1.600  1.00  0.00           C  
HETATM   45  O11 UNL     1      -4.556  -1.001   2.914  1.00  0.00           O  
HETATM   46  C35 UNL     1      -4.928   0.240   3.351  1.00  0.00           C  
HETATM   47  C36 UNL     1      -5.293   0.151   4.827  1.00  0.00           C  
HETATM   48  O12 UNL     1      -5.681   1.357   5.357  1.00  0.00           O  
HETATM   49  C37 UNL     1      -6.000   0.892   2.546  1.00  0.00           C  
HETATM   50  O13 UNL     1      -6.659   1.809   3.400  1.00  0.00           O  
HETATM   51  C38 UNL     1      -7.058  -0.072   2.081  1.00  0.00           C  
HETATM   52  O14 UNL     1      -7.852  -0.350   3.216  1.00  0.00           O  
HETATM   53  C39 UNL     1      -6.501  -1.393   1.598  1.00  0.00           C  
HETATM   54  O15 UNL     1      -6.947  -2.441   2.431  1.00  0.00           O  
HETATM   55  C40 UNL     1      -2.285  -0.107   0.406  1.00  0.00           C  
HETATM   56  C41 UNL     1      -1.107  -0.490  -0.418  1.00  0.00           C  
HETATM   57  C42 UNL     1      -0.671  -1.877   0.074  1.00  0.00           C  
HETATM   58  H1  UNL     1       6.663   6.686  -0.117  1.00  0.00           H  
HETATM   59  H2  UNL     1       5.042   6.219   0.478  1.00  0.00           H  
HETATM   60  H3  UNL     1       6.471   5.827   1.496  1.00  0.00           H  
HETATM   61  H4  UNL     1       5.804   5.428  -2.100  1.00  0.00           H  
HETATM   62  H5  UNL     1       7.582   5.383  -1.744  1.00  0.00           H  
HETATM   63  H6  UNL     1       6.705   3.833  -2.182  1.00  0.00           H  
HETATM   64  H7  UNL     1       7.983   4.400   0.647  1.00  0.00           H  
HETATM   65  H8  UNL     1       4.155   4.269  -0.876  1.00  0.00           H  
HETATM   66  H9  UNL     1       5.473   2.351   1.060  1.00  0.00           H  
HETATM   67  H10 UNL     1       2.652   2.635  -0.124  1.00  0.00           H  
HETATM   68  H11 UNL     1       3.047   2.029   1.486  1.00  0.00           H  
HETATM   69  H12 UNL     1       3.426   1.146  -2.220  1.00  0.00           H  
HETATM   70  H13 UNL     1       4.621  -0.151  -1.858  1.00  0.00           H  
HETATM   71  H14 UNL     1       4.956   1.532  -1.410  1.00  0.00           H  
HETATM   72  H15 UNL     1       4.548  -1.741  -0.275  1.00  0.00           H  
HETATM   73  H16 UNL     1       4.648  -3.477   0.490  1.00  0.00           H  
HETATM   74  H17 UNL     1       3.297  -3.842   2.565  1.00  0.00           H  
HETATM   75  H18 UNL     1       4.565  -5.074   2.327  1.00  0.00           H  
HETATM   76  H19 UNL     1       4.625  -2.735   4.000  1.00  0.00           H  
HETATM   77  H20 UNL     1       6.821  -4.377   1.350  1.00  0.00           H  
HETATM   78  H21 UNL     1       7.964  -2.830   2.708  1.00  0.00           H  
HETATM   79  H22 UNL     1       8.215  -2.367   0.596  1.00  0.00           H  
HETATM   80  H23 UNL     1       6.240  -3.803  -0.805  1.00  0.00           H  
HETATM   81  H24 UNL     1       6.675  -0.807  -0.806  1.00  0.00           H  
HETATM   82  H25 UNL     1       7.283   0.636   0.626  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.594  -1.200  -0.497  1.00  0.00           H  
HETATM   84  H27 UNL     1       2.525   0.154   2.053  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.664  -1.335   1.690  1.00  0.00           H  
HETATM   86  H29 UNL     1      -0.289  -0.125   1.974  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.628   1.378   1.828  1.00  0.00           H  
HETATM   88  H31 UNL     1      -1.423   2.047  -0.817  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.299   2.552  -0.601  1.00  0.00           H  
HETATM   90  H33 UNL     1      -0.773   2.367   0.795  1.00  0.00           H  
HETATM   91  H34 UNL     1       1.551   1.372  -1.235  1.00  0.00           H  
HETATM   92  H35 UNL     1       1.218   0.268  -3.150  1.00  0.00           H  
HETATM   93  H36 UNL     1       2.223  -1.671  -3.275  1.00  0.00           H  
HETATM   94  H37 UNL     1      -0.059  -2.254  -2.158  1.00  0.00           H  
HETATM   95  H38 UNL     1      -0.364  -1.260  -3.585  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.149   0.604  -2.215  1.00  0.00           H  
HETATM   97  H40 UNL     1      -3.484  -2.521  -3.494  1.00  0.00           H  
HETATM   98  H41 UNL     1      -3.243  -2.890  -1.775  1.00  0.00           H  
HETATM   99  H42 UNL     1      -1.859  -2.851  -2.889  1.00  0.00           H  
HETATM  100  H43 UNL     1      -1.770   0.159  -4.159  1.00  0.00           H  
HETATM  101  H44 UNL     1      -3.057  -0.980  -4.577  1.00  0.00           H  
HETATM  102  H45 UNL     1      -3.458   1.768  -3.284  1.00  0.00           H  
HETATM  103  H46 UNL     1      -3.764   1.199  -4.931  1.00  0.00           H  
HETATM  104  H47 UNL     1      -5.169  -0.616  -4.212  1.00  0.00           H  
HETATM  105  H48 UNL     1      -6.590   0.911  -4.634  1.00  0.00           H  
HETATM  106  H49 UNL     1      -5.271   1.378  -0.634  1.00  0.00           H  
HETATM  107  H50 UNL     1      -6.793   0.323  -0.849  1.00  0.00           H  
HETATM  108  H51 UNL     1      -6.349   1.566  -2.008  1.00  0.00           H  
HETATM  109  H52 UNL     1      -5.793  -2.090  -3.030  1.00  0.00           H  
HETATM  110  H53 UNL     1      -5.444  -2.181  -1.224  1.00  0.00           H  
HETATM  111  H54 UNL     1      -6.876  -1.357  -1.853  1.00  0.00           H  
HETATM  112  H55 UNL     1      -3.405   0.844  -1.472  1.00  0.00           H  
HETATM  113  H56 UNL     1      -3.426  -1.865  -0.026  1.00  0.00           H  
HETATM  114  H57 UNL     1      -4.580  -2.314   1.421  1.00  0.00           H  
HETATM  115  H58 UNL     1      -4.023   0.898   3.312  1.00  0.00           H  
HETATM  116  H59 UNL     1      -6.118  -0.603   4.892  1.00  0.00           H  
HETATM  117  H60 UNL     1      -4.392  -0.201   5.370  1.00  0.00           H  
HETATM  118  H61 UNL     1      -6.569   1.318   5.800  1.00  0.00           H  
HETATM  119  H62 UNL     1      -5.582   1.521   1.733  1.00  0.00           H  
HETATM  120  H63 UNL     1      -7.251   2.391   2.842  1.00  0.00           H  
HETATM  121  H64 UNL     1      -7.713   0.399   1.349  1.00  0.00           H  
HETATM  122  H65 UNL     1      -8.452  -1.107   2.942  1.00  0.00           H  
HETATM  123  H66 UNL     1      -6.868  -1.559   0.574  1.00  0.00           H  
HETATM  124  H67 UNL     1      -6.226  -2.744   3.022  1.00  0.00           H  
HETATM  125  H68 UNL     1      -2.476   0.954   0.537  1.00  0.00           H  
HETATM  126  H69 UNL     1      -2.205  -0.559   1.431  1.00  0.00           H  
HETATM  127  H70 UNL     1      -0.736  -1.945   1.182  1.00  0.00           H  
HETATM  128  H71 UNL     1      -1.370  -2.615  -0.322  1.00  0.00           H  
HETATM  129  H72 UNL     1       0.385  -2.083  -0.183  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4    5
CONECT    3   61   62   63
CONECT    4   64
CONECT    5    6    6   65
CONECT    6    7   66
CONECT    7    8   67   68
CONECT    8    9   10   22
CONECT    9   69   70   71
CONECT   10   11
CONECT   11   12   20   72
CONECT   12   13
CONECT   13   14   16   73
CONECT   14   15   74   75
CONECT   15   76
CONECT   16   17   18   77
CONECT   17   78
CONECT   18   19   20   79
CONECT   19   80
CONECT   20   21   81
CONECT   21   82
CONECT   22   23   27   83
CONECT   23   24   84   85
CONECT   24   25   86   87
CONECT   25   26   27   56
CONECT   26   88   89   90
CONECT   27   28   91
CONECT   28   29   30   92
CONECT   29   93
CONECT   30   31   94   95
CONECT   31   32   56   96
CONECT   32   33   34   41
CONECT   33   97   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37   38  104
CONECT   37  105
CONECT   38   39   40   41
CONECT   39  106  107  108
CONECT   40  109  110  111
CONECT   41   42  112
CONECT   42   43   55  113
CONECT   43   44
CONECT   44   45   53  114
CONECT   45   46
CONECT   46   47   49  115
CONECT   47   48  116  117
CONECT   48  118
CONECT   49   50   51  119
CONECT   50  120
CONECT   51   52   53  121
CONECT   52  122
CONECT   53   54  123
CONECT   54  124
CONECT   55   56  125  126
CONECT   56   57
CONECT   57  127  128  129
END

HMDB0034668
     RDKit          3D
(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside
129134  0  0  0  0  0  0  0  0999 V2000
    6.0923    5.9160    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398    4.5662   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6297    4.8230   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117    3.8131    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    3.8517   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    2.7628    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    2.0380    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.6177   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    0.7607   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    0.1255    0.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.1232    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -1.8104    1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -3.1523    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -4.0051    2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -3.6728    3.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -3.3314    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -2.8294    2.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183   -2.5088    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387   -3.2324   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -1.1549    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -0.2209    1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -0.2041   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -0.2955    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.3710    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    0.5161   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    1.9262   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.3204   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -0.3989   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.2983   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -1.2017   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.4653   -1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -0.8646   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -2.3462   -2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -0.2443   -3.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    0.8837   -3.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    0.2756   -3.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606    1.1508   -3.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797   -0.2391   -2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    0.7730   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5562   -1.0013    2.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276    0.2396    3.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vinaginsenoside R15	HMDB

Chemical Formula

C₄₂H₇₂O₁₅

Average Molecular Weight

817.0121

Monoisotopic Molecular Weight

816.487121634

IUPAC Name

2-{[(4E)-2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

226712-34-1

SMILES

CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H72O15/c1-37(2,53)12-9-13-42(8,57-36-33(52)31(50)29(48)24(19-44)56-36)20-10-15-40(6)27(20)21(45)16-25-39(5)14-11-26(46)38(3,4)34(39)22(17-41(25,40)7)54-35-32(51)30(49)28(47)23(18-43)55-35/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3/b12-9+

InChI Key

HMCPMOZTKYWJSJ-FMIVXFBMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (FooDB: )
Extracellular (FooDB: )
Membrane (FooDB: )
Cell membrane (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Endogenous

Endogenous (FooDB: )

Plant

Plant (FooDB: )

Animal

Animal (FooDB: )

Exogenous

Food

Food (FooDB: )

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (FooDB: )

Biochemical process

Fatty acid metabolism (FooDB: )

Cellular process

Cell signaling (FooDB: )

Biochemical pathway

Lipid metabolism pathway (FooDB: )

Role

Biological role

Membrane stabilizer (FooDB: )

Nutrient

Nutrient (FooDB: )

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (FooDB: )

Emulsifier (FooDB: )

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-0.59	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	259.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	205.6 m³·mol⁻¹	ChemAxon
Polarizability	89.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	308.679	30932474
DeepCCS	[M+Na]+	282.762	30932474
AllCCS	[M+H]+	273.9	32859911
AllCCS	[M+H-H2O]+	273.8	32859911
AllCCS	[M+NH4]+	274.1	32859911
AllCCS	[M+Na]+	274.1	32859911
AllCCS	[M-H]-	255.4	32859911
AllCCS	[M+Na-2H]-	261.4	32859911
AllCCS	[M+HCOO]-	268.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside	CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	3756.9	Standard polar	33892256
(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside	CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	5087.9	Standard non polar	33892256
(3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside	CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O	5990.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 10V, Positive-QTOF	splash10-001a-0000009700-d15c590f30d4265bf5b6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 20V, Positive-QTOF	splash10-000i-0000309100-04af4bce6a6dbd941c16	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 40V, Positive-QTOF	splash10-000f-1100917200-edfdf0eccd9c41ff2a89	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 10V, Negative-QTOF	splash10-0frj-0100019530-b6e316554b89b84d213d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 20V, Negative-QTOF	splash10-0f79-0100209100-aca4095a286fd5cdc413	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 40V, Negative-QTOF	splash10-0f83-4400956000-39d3bde367cc09964767	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 10V, Positive-QTOF	splash10-014i-0000009200-4178a769afcb9bb1200c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 20V, Positive-QTOF	splash10-01b9-2300409520-3c3dbca3ca09bdc3696c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 40V, Positive-QTOF	splash10-000y-9000113100-3ff8131614fc8c992c4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 10V, Negative-QTOF	splash10-014i-0100000290-5087b9dee42f2434c1b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 20V, Negative-QTOF	splash10-0ldl-8100004960-f0ac91ceabb29712538a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside 40V, Negative-QTOF	splash10-0a4i-9000002200-26c8abf16d7a22bff725	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014184

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751603

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside (HMDB0034668)

MOL for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

3D MOL for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

3D SDF for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

3D-SDF for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

PDB for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

3D PDB for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

SMILES for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

INCHI for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

Structure for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

3D Structure for HMDB0034668 ((3b,6a,12b,20S,23E)-Dammar-23-ene-3,6,12,20,25-pentol 6,20-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra