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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:02:00 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033319

Secondary Accession Numbers

HMDB33319

Metabolite Identification

Common Name

Licarin C

Description

Licarin C belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Licarin C has been detected, but not quantified in, herbs and spices. This could make licarin C a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Licarin C.

Structure

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


  Mrv0541 05061307032D          

 27 29  0  0  0  0            999 V2000
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23  3  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 18  1  0  0  0  0
 25  5  1  0  0  0  0
 25 19  1  0  0  0  0
 26  6  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0033319
     RDKit          3D
Licarin C
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.7362    2.0175    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.8320    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.2095   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.4270   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.7660   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.1411   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -3.4779   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -4.4268   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -1.1714   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.1334   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.5021   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    0.9555   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    1.2734    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.0082   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.2441   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.8436   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.1119   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    1.7163   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    2.1177   -3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.7616    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    1.0275    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.1686    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    0.1615    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -0.1858    2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -0.8078    3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -0.1068    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -1.2914   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.7678    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    2.6123    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    2.7537    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601    0.8092    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.0456   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -2.5482   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -5.4595   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -4.3412    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -4.1563   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    1.5434    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    1.8954   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    2.0469    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.3701    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    1.6878    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.0688   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    1.1199   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    3.1556   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661    2.0978   -3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    1.4794   -3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439    0.0959   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   -0.8390    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239    0.6190    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -0.0688    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -1.6984    3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.2305    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.5825    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 14 27  1  0
 11  4  1  0
 26 15  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
M  END


  Mrv0541 05061307032D          

 27 29  0  0  0  0            999 V2000
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23  3  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 18  1  0  0  0  0
 25  5  1  0  0  0  0
 25 19  1  0  0  0  0
 26  6  1  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033319

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3/b8-7-

> <INCHI_KEY>
GPTWTKZDAAYJRN-FPLPWBNLSA-N

> <FORMULA>
C22H26O5

> <MOLECULAR_WEIGHT>
370.4388

> <EXACT_MASS>
370.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2949895507455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.497328070333334

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224870586584143

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
105.7978

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033319
     RDKit          3D
Licarin C
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.7362    2.0175    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.8320    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.2095   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.4270   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.7660   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.1411   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -3.4779   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -4.4268   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -1.1714   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.1334   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.5021   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    0.9555   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    1.2734    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.0082   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.2441   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.8436   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.1119   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    1.7163   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    2.1177   -3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.7616    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    1.0275    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.1686    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    0.1615    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -0.1858    2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -0.8078    3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -0.1068    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -1.2914   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.7678    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    2.6123    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    2.7537    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601    0.8092    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.0456   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -2.5482   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -5.4595   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -4.3412    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -4.1563   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    1.5434    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    1.8954   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    2.0469    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.3701    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    1.6878    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.0688   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    1.1199   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    3.1556   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661    2.0978   -3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    1.4794   -3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439    0.0959   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   -0.8390    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239    0.6190    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -0.0688    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -1.6984    3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.2305    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.5825    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 14 27  1  0
 11  4  1  0
 26 15  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  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       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.333   5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.103   1.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.793   0.175   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.793   5.510   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7    1    8                                                       
CONECT    8    7   14                                                       
CONECT    9   14   16                                                       
CONECT   10   14   17                                                       
CONECT   11   15   18                                                       
CONECT   12   15   19                                                       
CONECT   13    2   16   20                                                  
CONECT   14    8    9   10                                                  
CONECT   15   11   12   20                                                  
CONECT   16    9   13   21                                                  
CONECT   17   10   21   23                                                  
CONECT   18   11   22   24                                                  
CONECT   19   12   22   25                                                  
CONECT   20   13   15   27                                                  
CONECT   21   16   17   27                                                  
CONECT   22   18   19   26                                                  
CONECT   23    3   17                                                       
CONECT   24    4   18                                                       
CONECT   25    5   19                                                       
CONECT   26    6   22                                                       
CONECT   27   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0033319
HETATM    1  C1  UNL     1       5.736   2.018   0.838  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.360   0.832   0.291  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.710  -0.209  -0.113  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.285  -0.427  -0.124  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.872  -1.766  -0.276  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.560  -2.141  -0.351  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.243  -3.478  -0.500  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.266  -4.427  -0.572  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.580  -1.171  -0.275  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.931   0.133  -0.129  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.281   0.502  -0.055  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.697   0.956  -0.078  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.424   1.273   1.368  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.299  -0.008  -0.668  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.682   0.244  -0.279  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.542   0.844  -1.171  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.869   1.112  -0.865  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.742   1.716  -1.759  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.391   2.118  -3.049  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.342   0.762   0.385  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.660   1.028   0.689  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.735   0.169   0.472  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.467   0.162   1.266  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.965  -0.186   2.527  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.127  -0.808   3.491  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.148  -0.107   0.967  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.174  -1.291  -0.324  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.968   1.768   1.618  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.540   2.612   1.412  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.363   2.754   0.131  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.460   0.809   0.209  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.343  -1.046  -0.520  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.627  -2.548  -0.335  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.918  -5.460  -0.622  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.848  -4.341   0.391  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.947  -4.156  -1.421  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.522   1.543   0.022  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.768   1.895  -0.630  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.165   2.047   1.671  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.669   0.370   1.962  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.567   1.688   1.560  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.174   0.069  -1.789  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.157   1.120  -2.165  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.001   3.156  -3.087  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.266   2.098  -3.754  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.624   1.479  -3.533  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.044   0.096  -0.590  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.611  -0.839   0.922  1.00  0.00           H  
HETATM   49  H22 UNL     1      -7.624   0.619   1.004  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.373  -0.069   3.801  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.611  -1.698   3.026  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.714  -1.231   4.326  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.520  -0.582   1.715  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   31
CONECT    3    4   32
CONECT    4    5    5   11
CONECT    5    6   33
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   34   35   36
CONECT    9   10   27
CONECT   10   11   11   12
CONECT   11   37
CONECT   12   13   14   38
CONECT   13   39   40   41
CONECT   14   15   27   42
CONECT   15   16   16   26
CONECT   16   17   43
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   44   45   46
CONECT   20   21   23
CONECT   21   22
CONECT   22   47   48   49
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   50   51   52
CONECT   26   53
END

HMDB0033319
     RDKit          3D
Licarin C
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.7362    2.0175    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.8320    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -0.2095   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.4270   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.7660   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.1411   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -3.4779   -0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -4.4268   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -1.1714   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.1334   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810    0.5021   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    0.9555   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    1.2734    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.0082   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    0.2441   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.8436   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.1119   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    1.7163   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    2.1177   -3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    0.7616    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    1.0275    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    0.1686    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    0.1615    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -0.1858    2.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -0.8078    3.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -0.1068    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -1.2914   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    1.7678    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    2.6123    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    2.7537    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601    0.8092    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426   -1.0456   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -2.5482   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -5.4595   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -4.3412    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -4.1563   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    1.5434    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    1.8954   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    2.0469    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.3701    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    1.6878    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.0688   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    1.1199   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    3.1556   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661    2.0978   -3.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    1.4794   -3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439    0.0959   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6115   -0.8390    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239    0.6190    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730   -0.0688    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -1.6984    3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.2305    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.5825    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
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 11  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)(-)-trans-DehydrodIIsoeugenol	HMDB
Licarin a	HMDB

Chemical Formula

C₂₂H₂₆O₅

Average Molecular Weight

370.4388

Monoisotopic Molecular Weight

370.178023942

IUPAC Name

7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran

Traditional Name

7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran

CAS Registry Number

60297-83-8

SMILES

COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3/b8-7-

InChI Key

GPTWTKZDAAYJRN-FPLPWBNLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Benzofuran
Coumaran
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033319)
Cell membrane (HMDB: HMDB0033319)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033319)

Source

Exogenous

Exogenous (HMDB: HMDB0033319)

Food

Food (HMDB: HMDB0033319)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033319)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033319)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 - 101 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00062 g/L	ALOGPS
logP	4.87	ALOGPS
logP	4.5	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.8 m³·mol⁻¹	ChemAxon
Polarizability	41.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.975	31661259
DarkChem	[M-H]-	190.134	31661259
DeepCCS	[M+H]+	194.962	30932474
DeepCCS	[M-H]-	192.604	30932474
DeepCCS	[M-2H]-	226.818	30932474
DeepCCS	[M+Na]+	202.046	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.9	32859911
AllCCS	[M-H]-	196.5	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	197.0	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.	7.89 minutes	32390414
Predicted by Siyang on May 30, 2022	17.729 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2776.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	413.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	772.7 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	806.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	128.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1637.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	618.0 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	1519.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	536.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	512.8 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	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licarin C	COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1	4208.4	Standard polar	33892256
Licarin C	COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1	2802.1	Standard non polar	33892256
Licarin C	COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1	2904.5	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 - Licarin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0109000000-837e58080c8b99dcca38	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licarin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 10V, Positive-QTOF	splash10-00di-0009000000-5edacc1bbf662f757b5e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 20V, Positive-QTOF	splash10-00di-1519000000-1cd32ad78df3c04c017c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 40V, Positive-QTOF	splash10-00yl-2901000000-e5c7feb5850bfb3d2168	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 10V, Negative-QTOF	splash10-014i-0009000000-d8a38e726069bec260b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 20V, Negative-QTOF	splash10-0gb9-0009000000-8cc96cf62c5f3cacbc8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 40V, Negative-QTOF	splash10-00xs-1495000000-02d39e8f31750d49903b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 10V, Positive-QTOF	splash10-00di-0009000000-804ffa8fbeb34a1c0e63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 20V, Positive-QTOF	splash10-00di-0139000000-646addee55301bb665e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 40V, Positive-QTOF	splash10-06vi-0793000000-6665b0731ac1a32be2bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 10V, Negative-QTOF	splash10-014i-0009000000-340f669d1e111c0dc49a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 20V, Negative-QTOF	splash10-014i-0009000000-865a4cff7cbc8ec79313	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licarin C 40V, Negative-QTOF	splash10-014i-0289000000-1daf3fe74987eb60e0d0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011346

KNApSAcK ID

Not Available

Chemspider ID

35013585

KEGG Compound ID

C10650

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751410

PDB ID

Not Available

ChEBI ID

175771

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834771

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 Licarin C (HMDB0033319)

MOL for HMDB0033319 (Licarin C)

3D MOL for HMDB0033319 (Licarin C)

3D SDF for HMDB0033319 (Licarin C)

3D-SDF for HMDB0033319 (Licarin C)

PDB for HMDB0033319 (Licarin C)

3D PDB for HMDB0033319 (Licarin C)

SMILES for HMDB0033319 (Licarin C)

INCHI for HMDB0033319 (Licarin C)

Structure for HMDB0033319 (Licarin C)

3D Structure for HMDB0033319 (Licarin C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra