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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:32:51 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036410

Secondary Accession Numbers

HMDB36410

Metabolite Identification

Common Name

Liriodendrin

Description

Eleutheroside E belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Eleutheroside E has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make eleutheroside e a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Eleutheroside E.

Structure

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


  Mrv0541 02241214502D          

 52 57  0  0  0  0            999 V2000
    3.3516    1.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -1.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9391    0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7016    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5892    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    1.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 10  2  0  0  0  0
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  9 15  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0251744
     RDKit          3D
Eleutheroside
 98103  0  0  0  0  0  0  0  0999 V2000
   -4.7095   -1.0238    2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -0.2990    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.1462    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2541    0.0643   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -0.5561   -2.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9714    0.0168    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 63  1  0
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 18 66  1  0
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 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
 52 98  1  0
M  END


  Mrv0541 02241214502D          

 52 57  0  0  0  0            999 V2000
    3.3516    1.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1141   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5892    1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    1.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5892   -4.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 30 31  1  0  0  0  0
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 31 39  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036410

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3

> <INCHI_KEY>
FFDULTAFAQRACT-UHFFFAOYSA-N

> <FORMULA>
C34H46O18

> <MOLECULAR_WEIGHT>
742.7182

> <EXACT_MASS>
742.268414668

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
75.48300689377943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-2.573719170666667

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421084835003576

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898857084509492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965

> <JCHEM_POLAR_SURFACE_AREA>
254.13999999999993

> <JCHEM_REFRACTIVITY>
172.31539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251744
     RDKit          3D
Eleutheroside
 98103  0  0  0  0  0  0  0  0999 V2000
   -4.7095   -1.0238    2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -0.2990    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.1462    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -0.1302    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.3144   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.0643   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -0.5561   -2.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -1.1661   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -1.1314   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.0921   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -0.2100    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.7909    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.5724    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.5745    2.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    2.8454    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -0.6453    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -0.8018    2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -0.5354    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    0.5787    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942    1.0877    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7324    2.0937    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    3.1414    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714    0.0168    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2806    0.3865   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282   -1.3274    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0989   -1.3705    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263   -1.7020    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010   -1.9325    2.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3385    1.0259   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    1.2905   -1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    2.0058   -2.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    2.4483   -3.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    0.8671   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7313    1.1220   -0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055    0.3416   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -0.1485    0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6616   -0.8483   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259   -2.1976    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8750   -2.0291    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7456   -1.0762   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -2.0907   -2.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5147    0.1952   -2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7136    0.7447   -3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5594    1.9037   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0656   -2.0754   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.7149   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.7620    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    3.4000    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7566    2.7225    3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5914   -0.3265    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113    1.5962    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    3.3998    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4224   -0.0367   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3322    1.3075   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495   -2.0896    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -0.5426    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8700   -1.1151    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0212   -2.2222   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1630   -0.5640    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -1.7001    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    1.3823   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3096    3.0745   -4.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    3.0828   -3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761   -0.4865   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5919   -0.3106    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5903   -2.7973    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8188   -2.8100    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8438   -1.0501    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7778   -1.4133   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1464   -2.9703   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9246   -0.0716   -3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8926    0.5413   -3.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0832    1.8536   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8236    2.7522   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
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 33 34  1  0
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  5 36  2  0
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 38 39  1  0
 37 40  2  0
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 45 46  1  0
 44 47  1  0
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 47 49  1  0
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 51 52  1  0
 40  3  1  0
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 35  6  1  0
 35  9  1  0
 32 11  1  0
 27 18  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  6 57  1  0
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 50 96  1  0
 51 97  1  0
 52 98  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  O   UNK     0       6.256   3.674   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.486   5.009   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.486  -5.009   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.256  -3.674   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.486  -2.342   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.946  -2.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.176  -1.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.946   0.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.486   0.324   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.256  -1.008   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.796  -1.008   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.567  -2.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.107  -2.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.877  -1.008   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.256   1.659   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.796   1.659   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.877  -6.344   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.107  -5.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.877  -3.674   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -12.417  -3.674   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.796  -1.660   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.256  -1.660   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.486  -0.325   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.946  -0.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.176   1.007   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.946   2.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.486   2.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.256   1.007   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.796   1.007   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.877   1.007   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.107   2.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.567   2.342   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.796   3.674   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.567   5.009   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.796   6.343   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.567   7.676   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.877   6.343   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.107   5.009   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.877   3.674   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.417   3.674   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.636   1.007   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.733  -0.238   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.733  -1.778   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.733  -2.255   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.636  -1.008   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.733   0.237   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.733   1.777   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.733   2.255   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.796  -3.674   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.567  -5.009   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.796  -6.344   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.567  -7.676   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13                                                            
CONECT   15    9   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   50                                                  
CONECT   19   13   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27    1   26   28                                                  
CONECT   28   23   27   29                                                  
CONECT   29   28   32                                                       
CONECT   30   31                                                            
CONECT   31   30   32   39                                                  
CONECT   32   29   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   34   37   39                                                  
CONECT   39   31   38   40                                                  
CONECT   40   39                                                            
CONECT   41   25   42   48                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45    7   44   46                                                  
CONECT   46   42   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   41   47                                                       
CONECT   49   12   50                                                       
CONECT   50   18   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0036410
HETATM    1  C1  UNL     1      -4.776   1.107  -2.973  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.522   0.321  -2.068  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.943  -0.139  -0.908  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.634   0.156  -0.602  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.033  -0.293   0.551  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.646  -0.017   0.964  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.994  -1.177   1.380  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.377  -0.945   1.296  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.604   0.334   0.559  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.462   0.248  -0.649  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.867  -0.100  -0.428  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.463  -0.240   0.807  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.789  -0.542   0.940  1.00  0.00           C  
HETATM   14  O3  UNL     1       5.351  -0.675   2.181  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.597  -0.507   3.373  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.575  -0.717  -0.153  1.00  0.00           C  
HETATM   17  O4  UNL     1       6.923  -1.024  -0.133  1.00  0.00           O  
HETATM   18  C14 UNL     1       7.957  -0.105  -0.082  1.00  0.00           C  
HETATM   19  O5  UNL     1       8.690   0.035  -1.259  1.00  0.00           O  
HETATM   20  C15 UNL     1       9.599   1.082  -1.181  1.00  0.00           C  
HETATM   21  C16 UNL     1      10.378   1.248  -2.466  1.00  0.00           C  
HETATM   22  O6  UNL     1      11.287   2.300  -2.381  1.00  0.00           O  
HETATM   23  C17 UNL     1      10.475   1.067   0.018  1.00  0.00           C  
HETATM   24  O7  UNL     1      11.798   1.138  -0.422  1.00  0.00           O  
HETATM   25  C18 UNL     1      10.297  -0.208   0.783  1.00  0.00           C  
HETATM   26  O8  UNL     1      10.987  -0.114   1.982  1.00  0.00           O  
HETATM   27  C19 UNL     1       8.821  -0.342   1.109  1.00  0.00           C  
HETATM   28  O9  UNL     1       8.533  -1.624   1.607  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.011  -0.585  -1.433  1.00  0.00           C  
HETATM   30  O10 UNL     1       5.786  -0.755  -2.560  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.230  -0.619  -3.840  1.00  0.00           C  
HETATM   32  C22 UNL     1       3.676  -0.282  -1.547  1.00  0.00           C  
HETATM   33  O11 UNL     1       0.801  -0.595  -1.503  1.00  0.00           O  
HETATM   34  C23 UNL     1      -0.564  -0.547  -1.237  1.00  0.00           C  
HETATM   35  C24 UNL     1      -0.779   0.461  -0.145  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.817  -1.072   1.411  1.00  0.00           C  
HETATM   37  C26 UNL     1      -5.132  -1.384   1.133  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.881  -2.157   2.006  1.00  0.00           O  
HETATM   39  C27 UNL     1      -5.296  -2.641   3.213  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.694  -0.917  -0.026  1.00  0.00           C  
HETATM   41  O13 UNL     1      -7.016  -1.188  -0.379  1.00  0.00           O  
HETATM   42  C29 UNL     1      -8.012  -0.293   0.021  1.00  0.00           C  
HETATM   43  O14 UNL     1      -8.960  -0.854   0.872  1.00  0.00           O  
HETATM   44  C30 UNL     1      -9.604   0.217   1.489  1.00  0.00           C  
HETATM   45  C31 UNL     1     -10.289  -0.152   2.777  1.00  0.00           C  
HETATM   46  O15 UNL     1     -10.881   1.030   3.261  1.00  0.00           O  
HETATM   47  C32 UNL     1     -10.558   0.817   0.484  1.00  0.00           C  
HETATM   48  O16 UNL     1     -10.635   2.195   0.618  1.00  0.00           O  
HETATM   49  C33 UNL     1     -10.227   0.381  -0.928  1.00  0.00           C  
HETATM   50  O17 UNL     1     -10.820  -0.861  -1.208  1.00  0.00           O  
HETATM   51  C34 UNL     1      -8.729   0.328  -1.157  1.00  0.00           C  
HETATM   52  O18 UNL     1      -8.292   1.630  -1.387  1.00  0.00           O  
HETATM   53  H1  UNL     1      -4.635   2.111  -2.538  1.00  0.00           H  
HETATM   54  H2  UNL     1      -5.287   1.180  -3.961  1.00  0.00           H  
HETATM   55  H3  UNL     1      -3.763   0.678  -3.180  1.00  0.00           H  
HETATM   56  H4  UNL     1      -3.052   0.758  -1.274  1.00  0.00           H  
HETATM   57  H5  UNL     1      -1.637   0.761   1.767  1.00  0.00           H  
HETATM   58  H6  UNL     1       0.827  -1.770   0.734  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.723  -0.897   2.367  1.00  0.00           H  
HETATM   60  H8  UNL     1       0.790   1.197   1.208  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.397   1.275  -1.139  1.00  0.00           H  
HETATM   62  H10 UNL     1       2.884  -0.110   1.708  1.00  0.00           H  
HETATM   63  H11 UNL     1       3.759  -1.231   3.310  1.00  0.00           H  
HETATM   64  H12 UNL     1       4.141   0.517   3.336  1.00  0.00           H  
HETATM   65  H13 UNL     1       5.217  -0.622   4.267  1.00  0.00           H  
HETATM   66  H14 UNL     1       7.479   0.906   0.053  1.00  0.00           H  
HETATM   67  H15 UNL     1       8.954   2.010  -1.116  1.00  0.00           H  
HETATM   68  H16 UNL     1      10.980   0.334  -2.716  1.00  0.00           H  
HETATM   69  H17 UNL     1       9.722   1.465  -3.329  1.00  0.00           H  
HETATM   70  H18 UNL     1      10.966   3.099  -2.885  1.00  0.00           H  
HETATM   71  H19 UNL     1      10.226   1.903   0.705  1.00  0.00           H  
HETATM   72  H20 UNL     1      12.334   1.749   0.150  1.00  0.00           H  
HETATM   73  H21 UNL     1      10.636  -1.107   0.249  1.00  0.00           H  
HETATM   74  H22 UNL     1      11.935   0.175   1.875  1.00  0.00           H  
HETATM   75  H23 UNL     1       8.590   0.393   1.899  1.00  0.00           H  
HETATM   76  H24 UNL     1       7.945  -1.577   2.417  1.00  0.00           H  
HETATM   77  H25 UNL     1       4.527   0.211  -3.954  1.00  0.00           H  
HETATM   78  H26 UNL     1       4.783  -1.618  -4.121  1.00  0.00           H  
HETATM   79  H27 UNL     1       6.122  -0.465  -4.528  1.00  0.00           H  
HETATM   80  H28 UNL     1       3.219  -0.181  -2.532  1.00  0.00           H  
HETATM   81  H29 UNL     1      -1.166  -0.395  -2.140  1.00  0.00           H  
HETATM   82  H30 UNL     1      -0.845  -1.542  -0.815  1.00  0.00           H  
HETATM   83  H31 UNL     1      -0.933   1.480  -0.488  1.00  0.00           H  
HETATM   84  H32 UNL     1      -3.392  -1.442   2.318  1.00  0.00           H  
HETATM   85  H33 UNL     1      -6.020  -3.209   3.816  1.00  0.00           H  
HETATM   86  H34 UNL     1      -4.422  -3.296   3.015  1.00  0.00           H  
HETATM   87  H35 UNL     1      -4.948  -1.725   3.767  1.00  0.00           H  
HETATM   88  H36 UNL     1      -7.571   0.564   0.608  1.00  0.00           H  
HETATM   89  H37 UNL     1      -8.807   0.983   1.702  1.00  0.00           H  
HETATM   90  H38 UNL     1      -9.528  -0.483   3.499  1.00  0.00           H  
HETATM   91  H39 UNL     1     -11.116  -0.862   2.625  1.00  0.00           H  
HETATM   92  H40 UNL     1     -10.374   1.805   2.914  1.00  0.00           H  
HETATM   93  H41 UNL     1     -11.566   0.384   0.710  1.00  0.00           H  
HETATM   94  H42 UNL     1      -9.958   2.655   0.070  1.00  0.00           H  
HETATM   95  H43 UNL     1     -10.656   1.110  -1.641  1.00  0.00           H  
HETATM   96  H44 UNL     1     -11.384  -1.094  -0.433  1.00  0.00           H  
HETATM   97  H45 UNL     1      -8.553  -0.303  -2.073  1.00  0.00           H  
HETATM   98  H46 UNL     1      -8.141   1.806  -2.354  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   56
CONECT    5    6   36   36
CONECT    6    7   35   57
CONECT    7    8
CONECT    8    9   58   59
CONECT    9   10   35   60
CONECT   10   11   33   61
CONECT   11   12   12   32
CONECT   12   13   62
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   63   64   65
CONECT   16   17   29
CONECT   17   18
CONECT   18   19   27   66
CONECT   19   20
CONECT   20   21   23   67
CONECT   21   22   68   69
CONECT   22   70
CONECT   23   24   25   71
CONECT   24   72
CONECT   25   26   27   73
CONECT   26   74
CONECT   27   28   75
CONECT   28   76
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   77   78   79
CONECT   32   80
CONECT   33   34
CONECT   34   35   81   82
CONECT   35   83
CONECT   36   37   84
CONECT   37   38   40   40
CONECT   38   39
CONECT   39   85   86   87
CONECT   40   41
CONECT   41   42
CONECT   42   43   51   88
CONECT   43   44
CONECT   44   45   47   89
CONECT   45   46   90   91
CONECT   46   92
CONECT   47   48   49   93
CONECT   48   94
CONECT   49   50   51   95
CONECT   50   96
CONECT   51   52   97
CONECT   52   98
END

HMDB0251744
     RDKit          3D
Eleutheroside
 98103  0  0  0  0  0  0  0  0999 V2000
   -4.7095   -1.0238    2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -0.2990    1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.1462    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805   -0.1302    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.3144   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.0643   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -0.5561   -2.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -1.1661   -1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -1.1314   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    0.0921   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -0.2100    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.7909    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.5724    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    1.5745    2.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    2.8454    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -0.6453    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988   -0.8018    2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -0.5354    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    0.5787    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942    1.0877    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7324    2.0937    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    3.1414    0.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714    0.0168    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2806    0.3865   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282   -1.3274    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0989   -1.3705    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263   -1.7020    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010   -1.9325    2.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -1.6322    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -2.8547    0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -3.9536    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.4170    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879    0.8301    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    0.0371    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -0.7875    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    1.0259   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    1.2905   -1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309    2.0058   -2.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    2.4483   -3.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017    0.8671   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7313    1.1220   -0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055    0.3416   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -0.1485    0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6616   -0.8483   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259   -2.1976    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8750   -2.0291    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7456   -1.0762   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -2.0907   -2.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5147    0.1952   -2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7136    0.7447   -3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6783    1.1705   -1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5594    1.9037   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -1.8628    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.3851    3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5042   -1.4646    3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307   -0.6846    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    1.0365   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -2.2635   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -0.6846   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.0754   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    0.7149   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.7620    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    3.4000    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    3.4427    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.7225    3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5914   -0.3265    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2113    1.5962    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601    1.5393   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4793    2.4682   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.3998    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4224   -0.0367   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3322    1.3075   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495   -2.0896    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -0.5426    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2712   -2.6140    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8700   -1.1151    3.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -4.1741    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -3.7222   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -4.8517    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -2.2222   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    0.7296    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.5640    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -1.7001    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    1.3823   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788    1.5630   -4.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    3.0745   -4.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    3.0828   -3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761   -0.4865   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5919   -0.3106    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5903   -2.7973    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8188   -2.8100    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8438   -1.0501    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7778   -1.4133   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1464   -2.9703   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9246   -0.0716   -3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8926    0.5413   -3.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0832    1.8536   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8236    2.7522   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 10 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40  3  1  0
 51 42  1  0
 35  6  1  0
 35  9  1  0
 32 11  1  0
 27 18  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  6 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 12 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 42 88  1  0
 44 89  1  0
 45 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
 52 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Bromo-3-nitrobenzoic acid	HMDB
Liriodendrin, 1R-(1alpha,3aalpha,4alpha,6aalpha)-isomer	HMDB
Liriodendrin,1S-(1alpha,3aalpha,4alpha,6aalpha)-isomer	HMDB
Liriodendrin, (1alpha,3aalpha,4alpha,6aalpha)-isomer	HMDB
Liriodendrin, 1R-(1alpha,3abeta,4beta,6aalpha)-isomer	HMDB
Liriodendrin, 1S-(1alpha,3aalpha,4alpha,6abeta)-isomer	HMDB
Eleutheroside e	MeSH, HMDB

Chemical Formula

C₃₄H₄₆O₁₈

Average Molecular Weight

742.7182

Monoisotopic Molecular Weight

742.268414668

IUPAC Name

2-{4-[4-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{4-[4-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

573-44-4

SMILES

COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3

InChI Key

FFDULTAFAQRACT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Phenol ether
Methoxybenzene
Furofuran
Anisole
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Polyol
Oxacycle
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	269 - 270 °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	1.06 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-2.6	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	254.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	172.32 m³·mol⁻¹	ChemAxon
Polarizability	75.48 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	265.717	31661259
DarkChem	[M-H]-	253.131	31661259
DeepCCS	[M+H]+	254.196	30932474
DeepCCS	[M-H]-	252.371	30932474
DeepCCS	[M-2H]-	285.612	30932474
DeepCCS	[M+Na]+	259.91	30932474
AllCCS	[M+H]+	256.6	32859911
AllCCS	[M+H-H2O]+	256.2	32859911
AllCCS	[M+NH4]+	257.0	32859911
AllCCS	[M+Na]+	257.1	32859911
AllCCS	[M-H]-	252.1	32859911
AllCCS	[M+Na-2H]-	256.4	32859911
AllCCS	[M+HCOO]-	261.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Liriodendrin	COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	5027.9	Standard polar	33892256
Liriodendrin	COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	5530.9	Standard non polar	33892256
Liriodendrin	COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1	6204.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Liriodendrin,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5998.0	Semi standard non polar	33892256
Liriodendrin,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5633.4	Standard non polar	33892256
Liriodendrin,1TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5984.5	Semi standard non polar	33892256
Liriodendrin,1TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5526.3	Standard non polar	33892256
Liriodendrin,1TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5954.0	Semi standard non polar	33892256
Liriodendrin,1TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5506.5	Standard non polar	33892256
Liriodendrin,1TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5989.7	Semi standard non polar	33892256
Liriodendrin,1TMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5536.1	Standard non polar	33892256
Liriodendrin,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5813.2	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5520.2	Standard non polar	33892256
Liriodendrin,2TMS,isomer #10	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=C1	5824.1	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #10	COC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=C1	5436.0	Standard non polar	33892256
Liriodendrin,2TMS,isomer #11	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5779.9	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #11	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5405.6	Standard non polar	33892256
Liriodendrin,2TMS,isomer #12	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5830.4	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #12	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	5446.4	Standard non polar	33892256
Liriodendrin,2TMS,isomer #13	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5825.8	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #13	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5389.5	Standard non polar	33892256
Liriodendrin,2TMS,isomer #14	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=C1	5724.6	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #14	COC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=C1	5370.8	Standard non polar	33892256
Liriodendrin,2TMS,isomer #15	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5786.2	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #15	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	5419.4	Standard non polar	33892256
Liriodendrin,2TMS,isomer #16	COC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=C1	5835.9	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #16	COC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=C1	5457.4	Standard non polar	33892256
Liriodendrin,2TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5780.5	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5496.2	Standard non polar	33892256
Liriodendrin,2TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5831.5	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5524.1	Standard non polar	33892256
Liriodendrin,2TMS,isomer #4	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=C1	5807.0	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #4	COC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(OC)=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=C1	5621.0	Standard non polar	33892256
Liriodendrin,2TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5813.1	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #5	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5526.3	Standard non polar	33892256
Liriodendrin,2TMS,isomer #6	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5771.5	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #6	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5500.9	Standard non polar	33892256
Liriodendrin,2TMS,isomer #7	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5814.6	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #7	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	5536.0	Standard non polar	33892256
Liriodendrin,2TMS,isomer #8	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5789.6	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #8	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5388.5	Standard non polar	33892256
Liriodendrin,2TMS,isomer #9	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5806.7	Semi standard non polar	33892256
Liriodendrin,2TMS,isomer #9	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5434.4	Standard non polar	33892256
Liriodendrin,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	6182.2	Semi standard non polar	33892256
Liriodendrin,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5837.1	Standard non polar	33892256
Liriodendrin,1TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	6208.1	Semi standard non polar	33892256
Liriodendrin,1TBDMS,isomer #2	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5718.1	Standard non polar	33892256
Liriodendrin,1TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	6180.8	Semi standard non polar	33892256
Liriodendrin,1TBDMS,isomer #3	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5698.5	Standard non polar	33892256
Liriodendrin,1TBDMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	6208.4	Semi standard non polar	33892256
Liriodendrin,1TBDMS,isomer #4	COC1=CC(C2OCC3C(C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	5731.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Liriodendrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0230-6906012400-cacf748838ef829c3e51	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-004i-0000090000-c9ddf5baabbeee8603d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-001i-0901100000-c268b19ba9f6a50f9c5b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-004i-0000090000-3f4f98fc4862e084a76d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-001i-0900100000-a99525176905f1909afb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-014i-0000900000-ea7ba72f30b1c3ca9514	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-014i-0000950000-ce481206f508a5b10c8c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Negative-QTOF	splash10-014i-0000950000-9e59534a84d359b3817e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-004i-0000090000-cc44db30a7f6fdb37d05	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-014i-0000900000-9681fc6df342120843bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-016r-0100960000-ad04463de85b34cc1392	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-014i-0100940000-88c1b60e3073428e3f6b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-014i-0000900000-1639def881f190b0955b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liriodendrin 6V, Positive-QTOF	splash10-001i-0900100000-46469cd828fa4fd4ffea	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 10V, Positive-QTOF	splash10-03gl-0101290700-4e3b6013f81e0bffb95d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 20V, Positive-QTOF	splash10-02t9-0211890100-d5950fc44ed10390c581	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 40V, Positive-QTOF	splash10-014i-1912300000-d04b362b3cd2406837d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 10V, Positive-QTOF	splash10-03gl-0101290700-4e3b6013f81e0bffb95d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 20V, Positive-QTOF	splash10-02t9-0211890100-d5950fc44ed10390c581	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 40V, Positive-QTOF	splash10-014i-1912300000-d04b362b3cd2406837d0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 10V, Negative-QTOF	splash10-0006-1200141900-7fac0fb21d3bed55c7ce	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 20V, Negative-QTOF	splash10-01t9-1301190300-ffe0d8f8afe934cc4968	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 40V, Negative-QTOF	splash10-00or-5902740000-dadc081d87a719f1182b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 10V, Negative-QTOF	splash10-0006-1200141900-7fac0fb21d3bed55c7ce	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 20V, Negative-QTOF	splash10-01t9-1301190300-ffe0d8f8afe934cc4968	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liriodendrin 40V, Negative-QTOF	splash10-00or-5902740000-dadc081d87a719f1182b	2015-04-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015290

KNApSAcK ID

C00000723

Chemspider ID

196861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Liriodendrin

METLIN ID

Not Available

PubChem Compound

226371

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Liriodendrin (HMDB0036410)

MOL for HMDB0036410 (Liriodendrin)

3D MOL for HMDB0036410 (Liriodendrin)

3D SDF for HMDB0036410 (Liriodendrin)

3D-SDF for HMDB0036410 (Liriodendrin)

PDB for HMDB0036410 (Liriodendrin)

3D PDB for HMDB0036410 (Liriodendrin)

SMILES for HMDB0036410 (Liriodendrin)

INCHI for HMDB0036410 (Liriodendrin)

Structure for HMDB0036410 (Liriodendrin)

3D Structure for HMDB0036410 (Liriodendrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra