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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:04 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032665

Secondary Accession Numbers

HMDB32665

Metabolite Identification

Common Name

Licoagrocarpin

Description

Licoagrocarpin belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Based on a literature review very few articles have been published on Licoagrocarpin.

Structure

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


  Mrv0541 05061306372D          

 25 28  0  0  0  0            999 V2000
    6.3346    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  END

HMDB0032665
     RDKit          3D
Licoagrocarpin
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.8809   -0.7436   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -0.0788    0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -0.1029    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -0.7732   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -0.7765   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.1387   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    0.5207    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.5416    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    1.0999    1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.3350    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.3401    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.6832    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    1.6475    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    1.2618    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    1.2342    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    0.9201    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    0.4982   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.8680   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -1.2495   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.3593   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -2.7019   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    0.9521   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    0.5833   -1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.2846   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.0348   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -0.4161   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -1.8216   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407   -0.4873    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -1.2792   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -1.3010   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    1.0492    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    2.2006   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    1.9851    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.9199    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    1.5023    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.2641   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.5884   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -1.6300   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578   -0.6283    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.7083   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -0.5566   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -3.2946   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -3.1134    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.8174    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.5133   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.2489   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.7529    0.1256 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 25 10  1  0
 25  6  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END


  Mrv0541 05061306372D          

 25 28  0  0  0  0            999 V2000
    6.3346    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032665

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3CC=C(C)C)C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-12(2)4-6-15-18(22)9-8-16-20(15)24-11-17-14-7-5-13(23-3)10-19(14)25-21(16)17/h4-5,7-10,17,21-22H,6,11H2,1-3H3

> <INCHI_KEY>
NYWUHXBEDBSRQB-UHFFFAOYSA-N

> <FORMULA>
C21H22O4

> <MOLECULAR_WEIGHT>
338.397

> <EXACT_MASS>
338.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50089478435411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methoxy-6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.237790395666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.22410279028815

> <JCHEM_PKA_STRONGEST_BASIC>
-4.395491636534058

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
97.30389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methoxy-6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032665
     RDKit          3D
Licoagrocarpin
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.8809   -0.7436   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -0.0788    0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -0.1029    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -0.7732   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -0.7765   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.1387   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    0.5207    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.5416    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    1.0999    1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.3350    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.3401    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.6832    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    1.6475    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    1.2618    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    1.2342    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    0.9201    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    0.4982   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.8680   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -1.2495   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.3593   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -2.7019   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    0.9521   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    0.5833   -1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.2846   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.0348   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -0.4161   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -1.8216   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407   -0.4873    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -1.2792   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -1.3010   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    1.0492    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    2.2006   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    1.9851    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.9199    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    1.5023    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.2641   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.5884   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -1.6300   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578   -0.6283    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.7083   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -0.5566   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -3.2946   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -3.1134    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.8174    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.5133   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.2489   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.7529    0.1256 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 25 10  1  0
 25  6  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  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      11.825   1.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.207   0.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.531  -6.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.977  -0.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.440  -0.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.670   0.531   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   23                                                            
CONECT    4    6   12                                                       
CONECT    5    7   13                                                       
CONECT    6    4   15                                                       
CONECT    7    5   14                                                       
CONECT    8    9   16                                                       
CONECT    9    8   18                                                       
CONECT   10   13   19                                                       
CONECT   11   17   24                                                       
CONECT   12    1    2    4                                                  
CONECT   13    5   10   23                                                  
CONECT   14    7   17   19                                                  
CONECT   15    6   18   20                                                  
CONECT   16    8   20   21                                                  
CONECT   17   11   14   21                                                  
CONECT   18    9   15   22                                                  
CONECT   19   10   14   25                                                  
CONECT   20   15   16   24                                                  
CONECT   21   16   17   25                                                  
CONECT   22   18                                                            
CONECT   23    3   13                                                       
CONECT   24   11   20                                                       
CONECT   25   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0032665
HETATM    1  C1  UNL     1       7.881  -0.744  -0.064  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.959  -0.079   0.752  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.599  -0.103   0.384  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.202  -0.773  -0.762  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.851  -0.776  -1.095  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.909  -0.139  -0.326  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.335   0.521   0.809  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.666   0.542   1.165  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.205   1.100   1.441  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.302   1.335   0.414  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.130   1.340   0.790  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.636   1.683   1.999  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.993   1.647   2.230  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.907   1.262   1.247  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.270   1.234   1.505  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.355   0.920   0.031  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.314   0.498  -1.054  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.769  -0.868  -0.780  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.015  -1.249  -0.602  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.192  -0.359  -0.648  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.314  -2.702  -0.326  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.995   0.952  -0.213  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.529   0.583  -1.492  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.858   0.285  -1.721  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.469   0.035  -0.398  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.766  -0.416  -1.129  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.695  -1.822  -0.024  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.941  -0.487   0.193  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.937  -1.279  -1.375  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.558  -1.301  -1.987  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.034   1.049   2.050  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.534   2.201  -0.233  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.056   1.985   2.774  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.418   1.920   3.195  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.579   1.502   2.428  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.098   1.264  -1.074  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.775   0.588  -2.039  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.970  -1.630  -0.722  1.00  0.00           H  
HETATM   39  H14 UNL     1      -6.858  -0.628   0.225  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.985   0.708  -0.565  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.761  -0.557  -1.580  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.348  -3.295  -1.244  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.470  -3.113   0.290  1.00  0.00           H  
HETATM   44  H19 UNL     1      -6.225  -2.817   0.282  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.980  -0.513  -2.465  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.281   1.249  -2.119  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.887  -0.753   0.126  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    8   31
CONECT    9   10
CONECT   10   11   25   32
CONECT   11   12   12   22
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   16
CONECT   15   35
CONECT   16   17   22   22
CONECT   17   18   36   37
CONECT   18   19   19   38
CONECT   19   20   21
CONECT   20   39   40   41
CONECT   21   42   43   44
CONECT   22   23
CONECT   23   24
CONECT   24   25   45   46
CONECT   25   47
END

HMDB0032665
     RDKit          3D
Licoagrocarpin
 47 50  0  0  0  0  0  0  0  0999 V2000
    7.8809   -0.7436   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9593   -0.0788    0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -0.1029    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015   -0.7732   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -0.7765   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.1387   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    0.5207    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.5416    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    1.0999    1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.3350    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.3401    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.6832    1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    1.6475    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    1.2618    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    1.2342    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    0.9201    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    0.4982   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.8680   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -1.2495   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.3593   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143   -2.7019   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    0.9521   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    0.5833   -1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    0.2846   -1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.0348   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7661   -0.4161   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6950   -1.8216   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407   -0.4873    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -1.2792   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578   -1.3010   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    1.0492    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    2.2006   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    1.9851    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.9199    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    1.5023    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983    1.2641   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.5884   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -1.6300   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8578   -0.6283    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845    0.7083   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7613   -0.5566   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -3.2946   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -3.1134    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.8174    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.5133   -2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.2489   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -0.7529    0.1256 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 25 10  1  0
 25  6  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-9-methoxy-4-prenylpterocarpan	HMDB

Chemical Formula

C₂₁H₂₂O₄

Average Molecular Weight

338.397

Monoisotopic Molecular Weight

338.151809192

IUPAC Name

14-methoxy-6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol

Traditional Name

14-methoxy-6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol

CAS Registry Number

202815-29-0

SMILES

COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3CC=C(C)C)C1O2

InChI Identifier

InChI=1S/C21H22O4/c1-12(2)4-6-15-18(22)9-8-16-20(15)24-11-17-14-7-5-13(23-3)10-19(14)25-21(16)17/h4-5,7-10,17,21-22H,6,11H2,1-3H3

InChI Key

NYWUHXBEDBSRQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Isoflavanol
Isoflavan
Chromane
1-benzopyran
Benzopyran
Coumaran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032665)
Cell membrane (HMDB: HMDB0032665)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032665)

Source

Endogenous

Endogenous (HMDB: HMDB0032665)

Plant

Plant (HMDB: HMDB0032665)

Exogenous

Food

Food (HMDB: HMDB0032665)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0032665)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	3.94	ALOGPS
logP	4.24	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.3 m³·mol⁻¹	ChemAxon
Polarizability	37.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.625	31661259
DarkChem	[M-H]-	183.751	31661259
DeepCCS	[M+H]+	183.163	30932474
DeepCCS	[M-H]-	180.805	30932474
DeepCCS	[M-2H]-	214.93	30932474
DeepCCS	[M+Na]+	190.157	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	180.7	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.19 minutes	32390414
Predicted by Siyang on May 30, 2022	17.3522 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2646.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	441.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	216.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	756.3 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	725.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1572.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	654.4 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	1397.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	517.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	361.4 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licoagrocarpin	COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3CC=C(C)C)C1O2	3852.3	Standard polar	33892256
Licoagrocarpin	COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3CC=C(C)C)C1O2	2771.6	Standard non polar	33892256
Licoagrocarpin	COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3CC=C(C)C)C1O2	2976.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Licoagrocarpin,1TMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3OCC21	2873.1	Semi standard non polar	33892256
Licoagrocarpin,1TBDMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3OCC21	3103.6	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 - Licoagrocarpin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-2839000000-73014c787585cd48ccb6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagrocarpin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-4239000000-ad0d55457137dccba632	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licoagrocarpin 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 - Licoagrocarpin 10V, Positive-QTOF	splash10-002r-0928000000-27930e6915f5210f64ce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 20V, Positive-QTOF	splash10-00pr-3955000000-04b2d9e4a6d6c86c84fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 40V, Positive-QTOF	splash10-0aor-6900000000-d705332808e8100e6fc9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 10V, Negative-QTOF	splash10-000i-0009000000-7be94fc11e85e1e25ac6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 20V, Negative-QTOF	splash10-000i-0229000000-da53b847f43456d672d2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 40V, Negative-QTOF	splash10-06s5-1931000000-65d4a66ee11007de6267	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 10V, Negative-QTOF	splash10-000i-0009000000-58aebbe019e7e30272d1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 20V, Negative-QTOF	splash10-000i-0019000000-6b1cf99341fc816a530f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 40V, Negative-QTOF	splash10-0kp0-0292000000-7bdfef15a447c9413547	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 10V, Positive-QTOF	splash10-0019-0089000000-02cb0756afc9776d1e1f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 20V, Positive-QTOF	splash10-0019-0397000000-1373dc67caf43d73c88c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licoagrocarpin 40V, Positive-QTOF	splash10-03di-2951000000-06745c5479ae26809898	2021-09-25	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

FDB010618

KNApSAcK ID

C00049208

Chemspider ID

30838006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751274

PDB ID

Not Available

ChEBI ID

174544

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1830681

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Licoagrocarpin → 3,4,5-trihydroxy-6-{[14-methoxy-6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for Licoagrocarpin (HMDB0032665)

MOL for HMDB0032665 (Licoagrocarpin)

3D MOL for HMDB0032665 (Licoagrocarpin)

3D SDF for HMDB0032665 (Licoagrocarpin)

3D-SDF for HMDB0032665 (Licoagrocarpin)

PDB for HMDB0032665 (Licoagrocarpin)

3D PDB for HMDB0032665 (Licoagrocarpin)

SMILES for HMDB0032665 (Licoagrocarpin)

INCHI for HMDB0032665 (Licoagrocarpin)

Structure for HMDB0032665 (Licoagrocarpin)

3D Structure for HMDB0032665 (Licoagrocarpin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions