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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:09:28 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033425

Secondary Accession Numbers

HMDB33425

Metabolite Identification

Common Name

Tsugaric acid A 21-glucosyl ester

Description

Tsugaric acid A 21-glucosyl ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Tsugaric acid A 21-glucosyl ester.

Structure

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


  Mrv0541 05061307072D          

 47 51  0  0  0  0            999 V2000
    3.9007    4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -4.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373    3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2992    1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    3.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -4.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3524    2.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8566    0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    0.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -2.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841    2.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  2  0  0  0  0
 22  3  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 26 25  2  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 23  1  0  0  0  0
 34 32  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36  6  1  0  0  0  0
 36 17  1  0  0  0  0
 36 25  1  0  0  0  0
 36 28  1  0  0  0  0
 37  7  1  0  0  0  0
 37 19  1  0  0  0  0
 37 24  1  0  0  0  0
 38  8  1  0  0  0  0
 38 18  1  0  0  0  0
 38 26  1  0  0  0  0
 38 37  1  0  0  0  0
 39 20  1  0  0  0  0
 40 22  2  0  0  0  0
 41 30  1  0  0  0  0
 42 31  1  0  0  0  0
 43 32  1  0  0  0  0
 44 33  2  0  0  0  0
 45 22  1  0  0  0  0
 45 29  1  0  0  0  0
 46 27  1  0  0  0  0
 46 34  1  0  0  0  0
 47 33  1  0  0  0  0
 47 34  1  0  0  0  0
M  END

HMDB0033425
     RDKit          3D
Tsugaric acid A 21-glucosyl ester
107111  0  0  0  0  0  0  0  0999 V2000
    9.1260    4.0577    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550    3.5061    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    3.8548    1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799    2.6141   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    2.0573    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    2.5711   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.7861   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.3717   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    0.3925   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.5115   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5242    0.2651    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -2.0018    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -3.3457    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0591    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.2880    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.1129    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -1.0401   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5402   -2.0197   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5758   -5.2498   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395   -3.7374   -2.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    0.2220    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45101  1  0
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 46105  1  0
 47106  1  0
 47107  1  0
M  END


  Mrv0541 05061307072D          

 47 51  0  0  0  0            999 V2000
    3.9007    4.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9202   -4.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9078   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    2.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2373    3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9894    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2992    1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8830    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0549   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0427    3.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -4.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3524    2.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8566    0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459    0.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    0.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -2.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841    2.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1308    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  2  0  0  0  0
 22  3  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  1  0  0  0  0
 26 12  1  0  0  0  0
 26 25  2  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 23  1  0  0  0  0
 34 32  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36  6  1  0  0  0  0
 36 17  1  0  0  0  0
 36 25  1  0  0  0  0
 36 28  1  0  0  0  0
 37  7  1  0  0  0  0
 37 19  1  0  0  0  0
 37 24  1  0  0  0  0
 38  8  1  0  0  0  0
 38 18  1  0  0  0  0
 38 26  1  0  0  0  0
 38 37  1  0  0  0  0
 39 20  1  0  0  0  0
 40 22  2  0  0  0  0
 41 30  1  0  0  0  0
 42 31  1  0  0  0  0
 43 32  1  0  0  0  0
 44 33  2  0  0  0  0
 45 22  1  0  0  0  0
 45 29  1  0  0  0  0
 46 27  1  0  0  0  0
 46 34  1  0  0  0  0
 47 33  1  0  0  0  0
 47 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033425

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3

> <INCHI_KEY>
LVGXQNCCBAHXHL-UHFFFAOYSA-N

> <FORMULA>
C38H60O9

> <MOLECULAR_WEIGHT>
660.8776

> <EXACT_MASS>
660.423733518

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
75.89395610322507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
4.815455254999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194598779993377

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196153098141199

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792361336

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
177.8187

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033425
     RDKit          3D
Tsugaric acid A 21-glucosyl ester
107111  0  0  0  0  0  0  0  0999 V2000
    9.1260    4.0577    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550    3.5061    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    3.8548    1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799    2.6141   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    2.0573    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    2.5711   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.7861   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.3717   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    0.3925   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.5115   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -1.5996    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -2.4042    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -1.6308    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.1941    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    0.5797    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    0.1465   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    0.2651    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -2.0018    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -3.3457    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0591    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.2880    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.1129    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -1.0401   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -2.1906   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -2.0197   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -3.2836   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117   -4.0307   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -5.2498   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395   -3.7374   -2.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    0.2220    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.9289    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    0.7154   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    1.9503    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.6980    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    2.8163    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337    2.5210    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    2.2402    3.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    4.0506    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    5.1471    1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    4.2676   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    5.2125   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    2.9760   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660    2.5265   -1.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.9951   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -3.4081   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.3833   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -0.1520   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186    4.1837   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594    3.3497    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    5.0755    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.4982    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    3.6181   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    2.6814   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    1.7910    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    2.2508   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -0.5896   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    1.1071   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    0.7764   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -2.6330    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -3.3485   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -1.7705   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -2.0304    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.1926    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -0.7325   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    1.0052   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.1756    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    0.7845    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    0.7471    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356   -0.8158    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -3.7722    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.1181    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -4.0513    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.0038    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -1.3424    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -2.3296    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.5347    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -0.0478    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -0.9446   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -2.4113    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -3.1192   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -1.9258   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -1.2276   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -3.5380    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6299   -5.0424   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018   -5.8198   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -5.9861   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -2.8113   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468   -4.5636   -3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -3.4842   -3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    2.3782    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    2.9772    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6052    1.5663    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354    3.3563    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825    1.6152    4.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    3.9424    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4030    5.2102    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    4.6687   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    6.0466    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    3.0671   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    1.7179   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -3.5076   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -3.9866    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -3.9375   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -1.1498   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -2.1320   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.0650   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    0.7513   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 23 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 22 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 15  5  1  0
 44 18  1  0
 14  8  1  0
 42 33  1  0
 47 10  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
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 25 81  1  0
 25 82  1  0
 26 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
 33 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 47106  1  0
 47107  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.281   7.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.825   6.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.718  -7.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.263  -6.458   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.283  -6.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.561  -1.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.702   0.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.744  -3.689   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.900   3.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.859   5.078   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.437   2.474   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.256  -4.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.929  -5.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.932  -1.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.888  -0.643   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.908  -2.989   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.235  -2.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.038  -2.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.215   0.139   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.376   6.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.322   6.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.391  -6.851   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.478   1.339   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.015  -0.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.902  -2.183   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.242  -2.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.914   5.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.589  -4.505   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.922  -4.529   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.954   4.143   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.492   2.674   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.988   2.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.982   1.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.948   3.475   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.262  -5.287   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.575  -2.965   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.555  -0.619   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.569  -2.159   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.880   7.081   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.950  -7.609   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.458   4.477   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.532   1.539   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.526   0.871   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.022   0.538   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.405  -5.311   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.410   4.944   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.444   3.142   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   35                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   10   11                                                       
CONECT   10    9   21                                                       
CONECT   11    9   23                                                       
CONECT   12   13   26                                                       
CONECT   13   12   28                                                       
CONECT   14   18   24                                                       
CONECT   15   19   25                                                       
CONECT   16   17   29                                                       
CONECT   17   16   36                                                       
CONECT   18   14   38                                                       
CONECT   19   15   37                                                       
CONECT   20   27   39                                                       
CONECT   21    1    2   10                                                  
CONECT   22    3   40   45                                                  
CONECT   23   11   24   33                                                  
CONECT   24   14   23   37                                                  
CONECT   25   15   26   36                                                  
CONECT   26   12   25   38                                                  
CONECT   27   20   30   46                                                  
CONECT   28   13   35   36                                                  
CONECT   29   16   35   45                                                  
CONECT   30   27   31   41                                                  
CONECT   31   30   32   42                                                  
CONECT   32   31   34   43                                                  
CONECT   33   23   44   47                                                  
CONECT   34   32   46   47                                                  
CONECT   35    4    5   28   29                                             
CONECT   36    6   17   25   28                                             
CONECT   37    7   19   24   38                                             
CONECT   38    8   18   26   37                                             
CONECT   39   20                                                            
CONECT   40   22                                                            
CONECT   41   30                                                            
CONECT   42   31                                                            
CONECT   43   32                                                            
CONECT   44   33                                                            
CONECT   45   22   29                                                       
CONECT   46   27   34                                                       
CONECT   47   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0033425
HETATM    1  C1  UNL     1       9.126   4.058   0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.855   3.506   0.682  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.492   3.855   1.825  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.080   2.614  -0.043  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.865   2.057   0.448  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.761   2.571  -0.403  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.469   1.786  -0.219  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.769   0.372  -0.623  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.287   0.392  -2.035  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.569  -0.511  -0.613  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.506  -1.600   0.151  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.745  -2.404   0.465  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.976  -1.631   0.009  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.748  -0.194   0.360  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.001   0.580   0.530  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.105   0.147  -0.421  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.524   0.265   1.943  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.193  -2.002   0.684  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.344  -3.346   1.363  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.714  -1.059   1.792  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.806  -1.288   1.672  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.930  -1.113   0.199  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.294  -1.040  -0.371  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.173  -2.191  -0.139  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.540  -2.020  -0.756  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.333  -3.284  -0.490  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.812  -4.031  -1.464  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.576  -5.250  -1.101  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.640  -3.737  -2.910  1.00  0.00           C  
HETATM   30  C28 UNL     1      -2.930   0.222   0.042  1.00  0.00           C  
HETATM   31  O3  UNL     1      -2.312   0.929   0.916  1.00  0.00           O  
HETATM   32  O4  UNL     1      -4.137   0.715  -0.428  1.00  0.00           O  
HETATM   33  C29 UNL     1      -4.597   1.950   0.081  1.00  0.00           C  
HETATM   34  O5  UNL     1      -5.849   1.698   0.646  1.00  0.00           O  
HETATM   35  C30 UNL     1      -6.518   2.816   1.071  1.00  0.00           C  
HETATM   36  C31 UNL     1      -7.034   2.521   2.482  1.00  0.00           C  
HETATM   37  O6  UNL     1      -5.957   2.240   3.337  1.00  0.00           O  
HETATM   38  C32 UNL     1      -5.673   4.051   1.045  1.00  0.00           C  
HETATM   39  O7  UNL     1      -6.426   5.147   1.492  1.00  0.00           O  
HETATM   40  C33 UNL     1      -5.223   4.268  -0.385  1.00  0.00           C  
HETATM   41  O8  UNL     1      -4.197   5.213  -0.343  1.00  0.00           O  
HETATM   42  C34 UNL     1      -4.794   2.976  -1.006  1.00  0.00           C  
HETATM   43  O9  UNL     1      -5.766   2.526  -1.907  1.00  0.00           O  
HETATM   44  C35 UNL     1       0.086  -1.995  -0.374  1.00  0.00           C  
HETATM   45  C36 UNL     1      -0.242  -3.408  -0.659  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.587  -1.383  -1.669  1.00  0.00           C  
HETATM   47  C38 UNL     1       1.401  -0.152  -1.501  1.00  0.00           C  
HETATM   48  H1  UNL     1       9.019   4.184  -1.005  1.00  0.00           H  
HETATM   49  H2  UNL     1       9.959   3.350   0.306  1.00  0.00           H  
HETATM   50  H3  UNL     1       9.316   5.076   0.503  1.00  0.00           H  
HETATM   51  H4  UNL     1       5.728   2.498   1.475  1.00  0.00           H  
HETATM   52  H5  UNL     1       4.518   3.618  -0.060  1.00  0.00           H  
HETATM   53  H6  UNL     1       5.024   2.681  -1.475  1.00  0.00           H  
HETATM   54  H7  UNL     1       3.249   1.791   0.870  1.00  0.00           H  
HETATM   55  H8  UNL     1       2.669   2.251  -0.798  1.00  0.00           H  
HETATM   56  H9  UNL     1       4.208  -0.590  -2.547  1.00  0.00           H  
HETATM   57  H10 UNL     1       3.619   1.107  -2.600  1.00  0.00           H  
HETATM   58  H11 UNL     1       5.299   0.776  -2.148  1.00  0.00           H  
HETATM   59  H12 UNL     1       3.801  -2.633   1.552  1.00  0.00           H  
HETATM   60  H13 UNL     1       3.738  -3.348  -0.125  1.00  0.00           H  
HETATM   61  H14 UNL     1       5.046  -1.771  -1.109  1.00  0.00           H  
HETATM   62  H15 UNL     1       5.893  -2.030   0.441  1.00  0.00           H  
HETATM   63  H16 UNL     1       4.218  -0.193   1.358  1.00  0.00           H  
HETATM   64  H17 UNL     1       6.799  -0.733  -1.040  1.00  0.00           H  
HETATM   65  H18 UNL     1       7.426   1.005  -1.066  1.00  0.00           H  
HETATM   66  H19 UNL     1       8.027  -0.176   0.107  1.00  0.00           H  
HETATM   67  H20 UNL     1       7.505   0.784   2.056  1.00  0.00           H  
HETATM   68  H21 UNL     1       5.842   0.747   2.688  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.636  -0.816   2.101  1.00  0.00           H  
HETATM   70  H23 UNL     1       0.424  -3.772   1.756  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.963  -3.118   2.287  1.00  0.00           H  
HETATM   72  H25 UNL     1       1.989  -4.051   0.795  1.00  0.00           H  
HETATM   73  H26 UNL     1       0.919   0.004   1.514  1.00  0.00           H  
HETATM   74  H27 UNL     1       1.087  -1.342   2.776  1.00  0.00           H  
HETATM   75  H28 UNL     1      -0.990  -2.330   2.012  1.00  0.00           H  
HETATM   76  H29 UNL     1      -1.258  -0.535   2.309  1.00  0.00           H  
HETATM   77  H30 UNL     1      -0.524  -0.048   0.031  1.00  0.00           H  
HETATM   78  H31 UNL     1      -2.153  -0.945  -1.484  1.00  0.00           H  
HETATM   79  H32 UNL     1      -3.355  -2.411   0.939  1.00  0.00           H  
HETATM   80  H33 UNL     1      -2.789  -3.119  -0.663  1.00  0.00           H  
HETATM   81  H34 UNL     1      -4.486  -1.926  -1.857  1.00  0.00           H  
HETATM   82  H35 UNL     1      -5.153  -1.228  -0.268  1.00  0.00           H  
HETATM   83  H36 UNL     1      -5.485  -3.538   0.543  1.00  0.00           H  
HETATM   84  H37 UNL     1      -7.630  -5.042  -0.863  1.00  0.00           H  
HETATM   85  H38 UNL     1      -6.102  -5.820  -0.265  1.00  0.00           H  
HETATM   86  H39 UNL     1      -6.604  -5.986  -1.956  1.00  0.00           H  
HETATM   87  H40 UNL     1      -6.230  -2.811  -3.119  1.00  0.00           H  
HETATM   88  H41 UNL     1      -5.947  -4.564  -3.553  1.00  0.00           H  
HETATM   89  H42 UNL     1      -4.593  -3.484  -3.170  1.00  0.00           H  
HETATM   90  H43 UNL     1      -3.896   2.378   0.823  1.00  0.00           H  
HETATM   91  H44 UNL     1      -7.447   2.977   0.458  1.00  0.00           H  
HETATM   92  H45 UNL     1      -7.605   1.566   2.385  1.00  0.00           H  
HETATM   93  H46 UNL     1      -7.635   3.356   2.847  1.00  0.00           H  
HETATM   94  H47 UNL     1      -6.283   1.615   4.012  1.00  0.00           H  
HETATM   95  H48 UNL     1      -4.823   3.942   1.740  1.00  0.00           H  
HETATM   96  H49 UNL     1      -6.403   5.210   2.483  1.00  0.00           H  
HETATM   97  H50 UNL     1      -6.098   4.669  -0.964  1.00  0.00           H  
HETATM   98  H51 UNL     1      -4.614   6.047   0.005  1.00  0.00           H  
HETATM   99  H52 UNL     1      -3.851   3.067  -1.579  1.00  0.00           H  
HETATM  100  H53 UNL     1      -5.399   1.718  -2.344  1.00  0.00           H  
HETATM  101  H54 UNL     1      -0.695  -3.508  -1.690  1.00  0.00           H  
HETATM  102  H55 UNL     1      -0.737  -3.987   0.112  1.00  0.00           H  
HETATM  103  H56 UNL     1       0.754  -3.938  -0.811  1.00  0.00           H  
HETATM  104  H57 UNL     1      -0.303  -1.150  -2.284  1.00  0.00           H  
HETATM  105  H58 UNL     1       1.219  -2.132  -2.224  1.00  0.00           H  
HETATM  106  H59 UNL     1       1.858   0.065  -2.509  1.00  0.00           H  
HETATM  107  H60 UNL     1       0.888   0.751  -1.191  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   15   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   10   14
CONECT    9   56   57   58
CONECT   10   11   11   47
CONECT   11   12   18
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63
CONECT   15   16   17
CONECT   16   64   65   66
CONECT   17   67   68   69
CONECT   18   19   20   44
CONECT   19   70   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   44   77
CONECT   23   24   30   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   27   83
CONECT   27   28   29
CONECT   28   84   85   86
CONECT   29   87   88   89
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   42   90
CONECT   34   35
CONECT   35   36   38   91
CONECT   36   37   92   93
CONECT   37   94
CONECT   38   39   40   95
CONECT   39   96
CONECT   40   41   42   97
CONECT   41   98
CONECT   42   43   99
CONECT   43  100
CONECT   44   45   46
CONECT   45  101  102  103
CONECT   46   47  104  105
CONECT   47  106  107
END

HMDB0033425
     RDKit          3D
Tsugaric acid A 21-glucosyl ester
107111  0  0  0  0  0  0  0  0999 V2000
    9.1260    4.0577    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550    3.5061    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    3.8548    1.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799    2.6141   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    2.0573    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    2.5711   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.7861   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.3717   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    0.3925   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.5115   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -1.5996    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -2.4042    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -1.6308    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477   -0.1941    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    0.5797    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    0.1465   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    0.2651    1.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -2.0018    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -3.3457    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0591    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.2880    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.1129    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -1.0401   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -2.1906   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -2.0197   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -3.2836   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117   -4.0307   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -5.2498   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395   -3.7374   -2.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    0.2220    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.9289    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366    0.7154   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    1.9503    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.6980    0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181    2.8163    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337    2.5210    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568    2.2402    3.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    4.0506    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4259    5.1471    1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    4.2676   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    5.2125   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    2.9760   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660    2.5265   -1.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.9951   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -3.4081   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5874   -1.3833   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -0.1520   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0186    4.1837   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594    3.3497    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    5.0755    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    2.4982    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183    3.6181   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    2.6814   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    1.7910    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    2.2508   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -0.5896   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    1.1071   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    0.7764   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -2.6330    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -3.3485   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462   -1.7705   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -2.0304    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.1926    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -0.7325   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4263    1.0052   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0271   -0.1756    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    0.7845    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416    0.7471    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356   -0.8158    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -3.7722    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.1181    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -4.0513    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.0038    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -1.3424    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -2.3296    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.5347    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -0.0478    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -0.9446   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -2.4113    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -3.1192   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -1.9258   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -1.2276   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -3.5380    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6299   -5.0424   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018   -5.8198   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -5.9861   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -2.8113   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468   -4.5636   -3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -3.4842   -3.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8964    2.3782    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470    2.9772    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6052    1.5663    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6354    3.3563    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825    1.6152    4.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    3.9424    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4030    5.2102    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    4.6687   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    6.0466    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    3.0671   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    1.7179   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -3.5076   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -3.9866    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -3.9375   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -1.1498   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -2.1320   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.0650   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    0.7513   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 23 30  1  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
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 47107  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tsugarate a 21-glucosyl ester	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid	Generator

Chemical Formula

C₃₈H₆₀O₉

Average Molecular Weight

660.8776

Monoisotopic Molecular Weight

660.423733518

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate

CAS Registry Number

205119-13-7

SMILES

CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3

InChI Key

LVGXQNCCBAHXHL-UHFFFAOYSA-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

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organic oxygen 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: HMDB0033425)

Source

Endogenous

Endogenous (HMDB: HMDB0033425)

Plant

Plant (HMDB: HMDB0033425)

Animal

Animal (HMDB: HMDB0033425)

Exogenous

Food

Food (HMDB: HMDB0033425)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0033425)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033425)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033425)

Lipid metabolism pathway (HMDB: HMDB0033425)

Cellular process

Cell signaling (HMDB: HMDB0033425)

Biochemical process

Lipid transport (HMDB: HMDB0033425)

Role

Biological role

Energy source (HMDB: HMDB0033425)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033425)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 190 °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	0.0049 g/L	ALOGPS
logP	5.46	ALOGPS
logP	4.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.2	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	10	ChemAxon
Refractivity	177.82 m³·mol⁻¹	ChemAxon
Polarizability	75.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
DarkChem	[M+H]+	250.758	31661259
DarkChem	[M-H]-	238.147	31661259
DeepCCS	[M-2H]-	286.805	30932474
DeepCCS	[M+Na]+	261.143	30932474
AllCCS	[M+H]+	252.9	32859911
AllCCS	[M+H-H2O]+	252.2	32859911
AllCCS	[M+NH4]+	253.6	32859911
AllCCS	[M+Na]+	253.7	32859911
AllCCS	[M-H]-	234.1	32859911
AllCCS	[M+Na-2H]-	238.9	32859911
AllCCS	[M+HCOO]-	244.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.13 minutes	32390414
Predicted by Siyang on May 30, 2022	19.2367 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.29 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	75.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3994.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	184.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	260.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	822.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	936.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1568.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	757.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1959.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	584.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	607.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	184.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	279.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tsugaric acid A 21-glucosyl ester	CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O	3175.9	Standard polar	33892256
Tsugaric acid A 21-glucosyl ester	CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O	4310.2	Standard non polar	33892256
Tsugaric acid A 21-glucosyl ester	CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O	4860.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tsugaric acid A 21-glucosyl ester,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C1(C)CC3	4770.1	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,1TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C1(C)CC3	4756.3	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,1TMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C1(C)CC3	4750.2	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,1TMS,isomer #4	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C1(C)CC3	4743.5	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C1(C)CC3	4689.3	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C1(C)CC3	4694.0	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C1(C)CC3	4687.3	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TMS,isomer #4	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1(C)CC3	4668.9	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TMS,isomer #5	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1(C)CC3	4665.4	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TMS,isomer #6	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1(C)CC3	4671.0	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,3TMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1(C)CC3	4643.8	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,3TMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1(C)CC3	4626.3	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,3TMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1(C)CC3	4626.7	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,3TMS,isomer #4	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1(C)CC3	4616.2	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C1(C)CC3	4983.0	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1(C)CC3	4999.8	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,1TBDMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1(C)CC3	4986.6	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,1TBDMS,isomer #4	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1(C)CC3	4989.0	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1(C)CC3	5140.1	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1(C)CC3	5144.9	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TBDMS,isomer #3	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1(C)CC3	5135.3	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TBDMS,isomer #4	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1(C)CC3	5139.4	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TBDMS,isomer #5	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1(C)CC3	5140.6	Semi standard non polar	33892256
Tsugaric acid A 21-glucosyl ester,2TBDMS,isomer #6	CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1(C)CC3	5141.9	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 - Tsugaric acid A 21-glucosyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mwd-9401328000-330b6911305c23c4fcd6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tsugaric acid A 21-glucosyl ester GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-17	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 - Tsugaric acid A 21-glucosyl ester 10V, Positive-QTOF	splash10-03ea-0200905000-318d7dc0db6970c495d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 20V, Positive-QTOF	splash10-053s-1201902000-e140be95d4b6d02120cd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 40V, Positive-QTOF	splash10-000b-2202901000-393628f6b81587451583	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 10V, Negative-QTOF	splash10-054k-2100916000-c4bd952e987837d0392f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 20V, Negative-QTOF	splash10-0002-5500912000-f243f3a640954effa8ec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 40V, Negative-QTOF	splash10-052g-9200710000-986e6a0ab342532d0df9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 10V, Positive-QTOF	splash10-0il0-0001498000-c603339f918d8ba1a5da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 20V, Positive-QTOF	splash10-052e-9853414000-a85a3eaa3a2c34a3f0bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 40V, Positive-QTOF	splash10-0005-6729000000-45ad97095808cca28eff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 10V, Negative-QTOF	splash10-0a4i-9400107000-c3bcc42fc5cbbec19469	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 20V, Negative-QTOF	splash10-0a4i-9000111000-62763b954fb29246d539	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tsugaric acid A 21-glucosyl ester 40V, Negative-QTOF	splash10-0a4i-9300600000-704c201d5cb836eb148d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB011463

KNApSAcK ID

Not Available

Chemspider ID

74886397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85124571

PDB ID

Not Available

ChEBI ID

186948

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 Tsugaric acid A 21-glucosyl ester (HMDB0033425)

MOL for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

3D MOL for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

3D SDF for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

3D-SDF for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

PDB for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

3D PDB for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

SMILES for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

INCHI for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

Structure for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

3D Structure for HMDB0033425 (Tsugaric acid A 21-glucosyl ester)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra