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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:53:30 UTC

Update Date

2022-03-07 02:54:40 UTC

HMDB ID

HMDB0035867

Secondary Accession Numbers

HMDB35867

Metabolite Identification

Common Name

11,13-Dihydrotaraxinic acid glucosyl ester

Description

11,13-Dihydrotaraxinic acid glucosyl ester belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on 11,13-Dihydrotaraxinic acid glucosyl ester.

Structure

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

  Mrv0541 02241211352D          

 30 32  0  0  0  0            999 V2000
   -3.7420    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5986   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5986   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -2.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    2.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5985    2.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5985    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8840    1.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1696    1.5028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5449    1.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9  8  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 22 27  1  1  0  0  0
 21 28  1  6  0  0  0
 20 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0035867
     RDKit          3D
11,13-Dihydrotaraxinic acid glucosyl ester
 60 62  0  0  0  0  0  0  0  0999 V2000
   -5.5624   -2.8824   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -2.0133   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.7443   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    0.1857   -1.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2911    1.1897   -2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    2.3842   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082    3.2996   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    2.3950   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    3.0605    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    0.9056   -0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4526    0.6742   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.0220    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.2969    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -1.3604    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.4470    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.2365    0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -0.2563    0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    0.1709    1.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0873   -0.9796    2.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    0.6548    1.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3631    2.0338    1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    0.0100    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    0.3096   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1127    1.4135   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.7716   -2.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.6278   -0.6749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1581    0.2650   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -2.4214    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -2.4888    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -2.6469   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454   -2.6051   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -3.9536   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496   -2.8588    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -0.3514   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3321   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.9160   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    3.2495    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    4.0275    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    2.4065    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    0.6664    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -0.0226   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    1.6207   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0171    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    0.7484    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.2839    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.9553    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -1.6026    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.4297    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    2.4490    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -0.6252   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    1.0407   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.2785   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    1.2246   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    1.6914   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.6297   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -3.3728    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -1.6024    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.3646    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -2.2492   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -3.7261   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 13 28  2  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
 10  4  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  6
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  6
 18 46  1  1
 19 47  1  0
 20 48  1  1
 21 49  1  0
 23 50  1  6
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  1
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END

  Mrv0541 02241211352D          

 30 32  0  0  0  0            999 V2000
   -3.7420    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5986   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5986   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -2.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -2.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    2.7403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5985    2.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5985    1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8840    1.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1696    1.5028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5449    1.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    2.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9  8  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 22 27  1  1  0  0  0
 21 28  1  6  0  0  0
 20 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035867

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1[C@@H]2CCC(=CCC\C(C)=C\[C@H]2OC1=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(25)28-14(13)8-10)20(26)30-18-16(23)15(9-22)29-21(27)17(18)24/h5,8,11,13-18,21-24,27H,3-4,6-7,9H2,1-2H3/b10-8+,12-5+/t11?,13-,14+,15+,16+,17+,18-,21+/m0/s1

> <INCHI_KEY>
GHCVBVCIPFPICQ-RYCRGVOFSA-N

> <FORMULA>
C21H30O9

> <MOLECULAR_WEIGHT>
426.4575

> <EXACT_MASS>
426.188982558

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.8314697813333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.834907744973652

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30192743122407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810986861448026

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
104.29139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035867
     RDKit          3D
11,13-Dihydrotaraxinic acid glucosyl ester
 60 62  0  0  0  0  0  0  0  0999 V2000
   -5.5624   -2.8824   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -2.0133   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.7443   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    0.1857   -1.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2911    1.1897   -2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    2.3842   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082    3.2996   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    2.3950   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    3.0605    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    0.9056   -0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4526    0.6742   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.0220    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.2969    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -1.3604    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.4470    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.2365    0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -0.2563    0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    0.1709    1.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0873   -0.9796    2.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    0.6548    1.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3631    2.0338    1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    0.0100    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    0.3096   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1127    1.4135   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.7716   -2.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.6278   -0.6749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1581    0.2650   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -2.4214    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -2.4888    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -2.6469   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454   -2.6051   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -3.9536   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496   -2.8588    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -0.3514   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3321   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.9160   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    3.2495    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    4.0275    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    2.4065    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    0.6664    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -0.0226   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    1.6207   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0171    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    0.7484    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.2839    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.9553    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -1.6026    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.4297    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    2.4490    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -0.6252   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    1.0407   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.2785   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    1.2246   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    1.6914   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.6297   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -3.3728    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -1.6024    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.3646    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -2.2492   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -3.7261   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 13 28  2  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
 10  4  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  6
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 17 45  1  6
 18 46  1  1
 19 47  1  0
 20 48  1  1
 21 49  1  0
 23 50  1  6
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  1
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
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      -6.985   0.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.319  -0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.319  -1.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.985  -2.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.651  -1.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.651  -0.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.318   0.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.318  -2.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.984  -1.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.984  -0.275   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.997  -4.091   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.466  -4.252   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.840  -2.846   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.651   1.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.985  -4.125   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.985   2.035   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.333  -2.525   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.696  -5.586   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.316   4.345   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.650   5.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.984   4.345   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.984   2.805   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.650   2.035   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.317   2.805   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.017   2.035   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.650   0.495   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.318   2.035   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.318   5.115   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.650   6.655   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.984   7.425   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    8                                                       
CONECT    6    1    7   14                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   11                                                  
CONECT    9   10   13    8                                                  
CONECT   10    7    9                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13    9   12   17                                                  
CONECT   14    6   27   16                                                  
CONECT   15    4                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   12                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   14   22                                                       
CONECT   28   21                                                            
CONECT   29   20   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0035867
HETATM    1  C1  UNL     1      -5.562  -2.882  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.463  -2.013  -0.520  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.700  -0.744  -0.818  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.661   0.186  -1.328  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.291   1.190  -2.085  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.371   2.384  -1.413  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.208   3.300  -1.543  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.236   2.395  -0.460  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.693   3.061   0.808  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.931   0.906  -0.247  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.453   0.674  -0.325  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.883   0.022   0.915  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.266  -1.297   0.635  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.180  -1.360   0.481  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.764  -2.447   0.243  1.00  0.00           O  
HETATM   16  O4  UNL     1       1.995  -0.237   0.585  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.377  -0.256   0.444  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.001   0.171   1.757  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.087  -0.980   2.558  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.403   0.655   1.443  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.363   2.034   1.311  1.00  0.00           O  
HETATM   22  O7  UNL     1       5.962   0.010   0.354  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.352   0.310  -0.849  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.113   1.414  -1.542  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.569   1.772  -2.749  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.889   0.628  -0.675  1.00  0.00           C  
HETATM   27  O9  UNL     1       3.158   0.265  -1.821  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.941  -2.421   0.517  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.397  -2.489   0.651  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.123  -2.647  -0.664  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.545  -2.605  -0.451  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.405  -3.954  -0.289  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.650  -2.859   1.091  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.702  -0.351  -0.686  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.967  -0.332  -2.042  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.386   2.916  -0.926  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.874   3.249   1.527  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.142   4.028   0.535  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.481   2.407   1.259  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.366   0.666   0.745  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.254  -0.023  -1.189  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.947   1.621  -0.598  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.649   0.017   1.693  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.100   0.748   1.292  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.784  -1.284   0.234  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.401   0.955   2.262  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.328  -1.603   2.367  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.072   0.430   2.316  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.544   2.449   1.629  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.397  -0.625  -1.468  1.00  0.00           H  
HETATM   51  H21 UNL     1       7.145   1.041  -1.710  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.209   2.279  -0.854  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.989   1.225  -3.467  1.00  0.00           H  
HETATM   54  H24 UNL     1       3.690   1.691  -0.499  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.532   0.630  -2.645  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.411  -3.373   0.307  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.751  -1.602   1.206  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.686  -3.365   1.270  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.543  -2.249  -1.518  1.00  0.00           H  
HETATM   60  H30 UNL     1      -3.263  -3.726  -0.879  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   30
CONECT    3    4   34
CONECT    4    5   10   35
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   36
CONECT    9   37   38   39
CONECT   10   11   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   28   28
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   26   45
CONECT   18   19   20   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23
CONECT   23   24   26   50
CONECT   24   25   51   52
CONECT   25   53
CONECT   26   27   54
CONECT   27   55
CONECT   28   29   56
CONECT   29   30   57   58
CONECT   30   59   60
END

HMDB0035867
     RDKit          3D
11,13-Dihydrotaraxinic acid glucosyl ester
 60 62  0  0  0  0  0  0  0  0999 V2000
   -5.5624   -2.8824   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -2.0133   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.7443   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    0.1857   -1.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2911    1.1897   -2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715    2.3842   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082    3.2996   -1.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    2.3950   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    3.0605    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    0.9056   -0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4526    0.6742   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.0220    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662   -1.2969    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -1.3604    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.4470    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.2365    0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -0.2563    0.4443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    0.1709    1.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0873   -0.9796    2.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032    0.6548    1.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3631    2.0338    1.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    0.0100    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    0.3096   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1127    1.4135   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.7716   -2.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.6278   -0.6749 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1581    0.2650   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -2.4214    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -2.4888    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -2.6469   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454   -2.6051   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -3.9536   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496   -2.8588    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -0.3514   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3321   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.9160   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    3.2495    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    4.0275    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    2.4065    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    0.6664    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -0.0226   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    1.6207   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0171    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    0.7484    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.2839    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.9553    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -1.6026    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    0.4297    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    2.4490    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -0.6252   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448    1.0407   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.2785   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    1.2246   -3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    1.6914   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.6297   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -3.3728    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -1.6024    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.3646    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -2.2492   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -3.7261   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
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 22 23  1  0
 23 24  1  0
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 23 26  1  0
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 13 28  2  0
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 29 30  1  0
 30  2  1  0
 10  4  1  0
 26 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  6
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  1
 11 41  1  0
 11 42  1  0
 12 43  1  0
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 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11,13-Dihydrotaraxinate glucosyl ester	Generator
(2R,3R,4S,5R,6R)-2,3,5-Trihydroxy-6-(hydroxymethyl)oxan-4-yl (3as,11as)-3,10-dimethyl-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-6-carboxylic acid	HMDB

Chemical Formula

C₂₁H₃₀O₉

Average Molecular Weight

426.4575

Monoisotopic Molecular Weight

426.188982558

IUPAC Name

(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate

Traditional Name

(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate

CAS Registry Number

75911-16-9

SMILES

CC1[C@@H]2CCC(=CCC\C(C)=C\[C@H]2OC1=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O

InChI Identifier

InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(25)28-14(13)8-10)20(26)30-18-16(23)15(9-22)29-21(27)17(18)24/h5,8,11,13-18,21-24,27H,3-4,6-7,9H2,1-2H3/b10-8+,12-5+/t11?,13-,14+,15+,16+,17+,18-,21+/m0/s1

InChI Key

GHCVBVCIPFPICQ-RYCRGVOFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Germacranolide
Terpene lactone
Germacrane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035867)

Source

Endogenous

Endogenous (HMDB: HMDB0035867)

Plant

Plant (HMDB: HMDB0035867)
Coffea (HMDB: HMDB0035867)

Exogenous

Food

Food (HMDB: HMDB0035867)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0035867)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035867)

Role

Biological role

Energy source (HMDB: HMDB0035867)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035867)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	84 - 86 °C	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	2.56 g/L	ALOGPS
logP	0.26	ALOGPS
logP	0.83	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.29 m³·mol⁻¹	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.526	31661259
DarkChem	[M-H]-	190.549	31661259
DeepCCS	[M+H]+	204.746	30932474
DeepCCS	[M-H]-	202.836	30932474
DeepCCS	[M-2H]-	236.108	30932474
DeepCCS	[M+Na]+	211.37	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	200.7	32859911
AllCCS	[M+NH4]+	205.0	32859911
AllCCS	[M+Na]+	205.6	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	197.0	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11,13-Dihydrotaraxinic acid glucosyl ester	CC1[C@@H]2CCC(=CCC\C(C)=C\[C@H]2OC1=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	4317.9	Standard polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester	CC1[C@@H]2CCC(=CCC\C(C)=C\[C@H]2OC1=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	3082.3	Standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester	CC1[C@@H]2CCC(=CCC\C(C)=C\[C@H]2OC1=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	3460.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11,13-Dihydrotaraxinic acid glucosyl ester,1TMS,isomer #1	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O[Si](C)(C)C)=CCC1	3376.3	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,1TMS,isomer #2	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H]2O)=CCC1	3382.3	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,1TMS,isomer #3	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H]2O)=CCC1	3364.8	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,1TMS,isomer #4	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[Si](C)(C)C)=CCC1	3363.6	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TMS,isomer #1	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O)O[C@H](CO)[C@H]2O[Si](C)(C)C)=CCC1	3385.8	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TMS,isomer #2	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@H]2[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@@H](O)[C@@H]2O[Si](C)(C)C)=CCC1	3370.2	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TMS,isomer #3	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H]2O)=CCC1	3401.1	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TMS,isomer #4	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H]2O)=CCC1	3374.4	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TMS,isomer #5	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H]2O[Si](C)(C)C)=CCC1	3373.1	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TMS,isomer #6	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CCC1	3364.1	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,3TMS,isomer #1	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@H](CO)[C@H]2O[Si](C)(C)C)=CCC1	3379.2	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,3TMS,isomer #2	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O)O[C@H](CO[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CCC1	3380.1	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,3TMS,isomer #3	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H]2O)=CCC1	3379.1	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,3TMS,isomer #4	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CCC1	3368.0	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,4TMS,isomer #1	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)O[C@H](CO[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CCC1	3363.6	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,1TBDMS,isomer #1	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3596.2	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,1TBDMS,isomer #2	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]2O)=CCC1	3588.8	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,1TBDMS,isomer #3	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O)=CCC1	3595.7	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,1TBDMS,isomer #4	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3580.9	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TBDMS,isomer #1	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@H](CO)[C@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3786.0	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TBDMS,isomer #2	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@H]2[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3804.7	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TBDMS,isomer #3	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]2O)=CCC1	3787.4	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TBDMS,isomer #4	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O)=CCC1	3797.7	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TBDMS,isomer #5	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3773.7	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,2TBDMS,isomer #6	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3788.2	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,3TBDMS,isomer #1	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3953.8	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,3TBDMS,isomer #2	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3987.4	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,3TBDMS,isomer #3	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O)=CCC1	3976.7	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,3TBDMS,isomer #4	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CCC1	3968.9	Semi standard non polar	33892256
11,13-Dihydrotaraxinic acid glucosyl ester,4TBDMS,isomer #1	C/C1=C\[C@H]2OC(=O)C(C)[C@@H]2CCC(C(=O)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CCC1	4130.1	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 - 11,13-Dihydrotaraxinic acid glucosyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-114i-9217100000-05aa56849ff19b39913b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester GC-MS (3 TMS) - 70eV, Positive	splash10-0fai-6251092000-2dd145701a61322d633e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 11,13-Dihydrotaraxinic acid glucosyl ester 10V, Positive-QTOF	splash10-056r-0334900000-dfc967b42bede4c455b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 20V, Positive-QTOF	splash10-06vv-3759500000-f7750ce9c57d113f4ad5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 40V, Positive-QTOF	splash10-0002-4932000000-c7cc30704d428447bab3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 10V, Negative-QTOF	splash10-004i-1128900000-e8259516ec66c68c638f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 20V, Negative-QTOF	splash10-03xr-4396400000-4fbe951a9785801eb58b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 40V, Negative-QTOF	splash10-02t9-4190000000-968b5316f343230c6df7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 10V, Positive-QTOF	splash10-0a7j-0049700000-e0a9248d116b3892d4dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 20V, Positive-QTOF	splash10-0udj-1295000000-8bb72cc26d35360b531d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 40V, Positive-QTOF	splash10-0udi-2490000000-b8f6654bcae77069823a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 10V, Negative-QTOF	splash10-004i-0023900000-32ff7bbd4c1fcd12b9df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 20V, Negative-QTOF	splash10-11w9-8946000000-3832b587ec5e57553845	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,13-Dihydrotaraxinic acid glucosyl ester 40V, Negative-QTOF	splash10-0006-9152000000-535a328bced96f167505	2021-09-24	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

FDB014647

KNApSAcK ID

Not Available

Chemspider ID

30777145

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751877

PDB ID

Not Available

ChEBI ID

168344

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

Kisiel W, Barszcz B: Further sesquiterpenoids and phenolics from Taraxacum officinale. Fitoterapia. 2000 Jun;71(3):269-73. [PubMed:10844166 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
(). Hansel, R., Kartarahardja, M., Huang, J. T., Bohlmann, F., Sesquiterpenlacton-beta-D-glucospyranoside sowie ein neues Eudesmanolid aus Taraxacum officinale, Phytochemistry, 1980, 19, 857-861 [Isolation]. .

Showing metabocard for 11,13-Dihydrotaraxinic acid glucosyl ester (HMDB0035867)

MOL for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

3D MOL for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

3D SDF for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

3D-SDF for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

PDB for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

3D PDB for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

SMILES for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

INCHI for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

Structure for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

3D Structure for HMDB0035867 (11,13-Dihydrotaraxinic acid glucosyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra