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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:39 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029319

Secondary Accession Numbers

HMDB29319

Metabolite Identification

Common Name

1-Methoxyphaseollidin

Description

1-Methoxyphaseollidin 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. Thus, 1-methoxyphaseollidin is considered to be a flavonoid lipid molecule. 1-Methoxyphaseollidin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-methoxyphaseollidin has been detected, but not quantified in, pulses and winged beans. This could make 1-methoxyphaseollidin a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241220272D          

 26 29  0  0  0  0            999 V2000
    0.2053   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0029319
     RDKit          3D
1-Methoxyphaseollidin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.4700   -2.9798    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -1.8460   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.6257   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.5531    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    0.6198    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    0.6735    2.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    1.7565    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    1.6785   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.5098   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.4622   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.2634   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.6261   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.9192   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.9876   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    2.7561    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.4676    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.2338    2.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    0.4288    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.9846    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -1.6169   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.1206    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -2.7377   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -2.0954    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.8185   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.9321   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.8509   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -3.8558    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -2.7907    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -3.2851    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.4385    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102    0.5079    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    2.6936    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.0980   -2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    4.0013   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    3.5717    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.0141    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.5869    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -0.9605    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.6787   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -3.6812   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -2.0531   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -2.8989   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -2.3865    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -2.7450    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0568    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    1.8109   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.9329   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    3.8895   -2.0210 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
  9  3  1  0
 24 10  1  0
 26  8  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END


  Mrv0541 02241220272D          

 26 29  0  0  0  0            999 V2000
    0.2053   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029319

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3

> <INCHI_KEY>
YKTZRMXYANFKQR-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76513435383942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.934225073999999

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.673651450298042

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.071167544371269

> <JCHEM_PKA_STRONGEST_BASIC>
-4.411678027541428

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
99.28479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029319
     RDKit          3D
1-Methoxyphaseollidin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.4700   -2.9798    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -1.8460   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.6257   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.5531    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    0.6198    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    0.6735    2.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    1.7565    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    1.6785   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.5098   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.4622   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.2634   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.6261   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.9192   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.9876   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    2.7561    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.4676    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.2338    2.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    0.4288    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.9846    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -1.6169   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.1206    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -2.7377   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -2.0954    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.8185   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.9321   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.8509   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -3.8558    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -2.7907    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -3.2851    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.4385    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102    0.5079    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    2.6936    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.0980   -2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    4.0013   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    3.5717    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.0141    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.5869    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -0.9605    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.6787   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -3.6812   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -2.0531   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -2.8989   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -2.3865    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -2.7450    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0568    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    1.8109   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.9329   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    3.8895   -2.0210 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
  9  3  1  0
 24 10  1  0
 26  8  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  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       0.383  -0.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.921  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.537  -1.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.077  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.999  -0.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.690   2.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.230   2.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.846   0.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.384   0.692   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.309   1.924   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.461   4.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.077   3.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.999   5.156   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.692  -0.539   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.539  -2.077   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.308  -2.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.077  -2.077   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.461  -2.846   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.461  -4.384   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.077  -5.156   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.308  -4.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.539  -5.156   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.924  -4.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.924  -2.846   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.309  -5.156   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.428   0.370   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7   12                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   26                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   21                                                  
CONECT   17    1   16   18                                                  
CONECT   18    3   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   15   23                                                       
CONECT   25   23                                                            
CONECT   26   14                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0029319
HETATM    1  C1  UNL     1      -2.470  -2.980   0.409  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.132  -1.846  -0.355  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.730  -0.626  -0.081  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.663  -0.553   0.958  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.303   0.620   1.296  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.224   0.673   2.328  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.007   1.757   0.579  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.079   1.679  -0.453  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.436   0.510  -0.796  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.447   0.462  -1.901  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.274  -0.263  -1.488  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.461   0.626  -0.673  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.153   1.919  -1.032  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.751   2.988  -0.373  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.651   2.756   0.639  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.974   1.468   1.016  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.888   1.234   2.043  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.367   0.429   0.346  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.681  -0.985   0.714  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.608  -1.617  -0.275  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.787  -2.121   0.073  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.670  -2.738  -0.953  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.263  -2.095   1.477  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.835   1.818  -2.135  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.838   2.932  -2.140  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.819   2.851  -1.142  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.862  -3.856   0.169  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.374  -2.791   1.519  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.535  -3.285   0.256  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.915  -1.438   1.543  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.210   0.508   2.169  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.498   2.694   0.825  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.864   0.098  -2.841  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.511   4.001  -0.656  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.126   3.572   1.162  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.298   2.014   2.496  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.749  -1.587   0.707  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.111  -0.960   1.733  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.331  -1.679  -1.323  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.130  -3.681  -0.544  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.526  -2.053  -1.137  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.178  -2.899  -1.917  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.465  -2.386   2.197  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.152  -2.745   1.557  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.644  -1.057   1.689  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.342   1.811  -3.141  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.337   2.933  -3.130  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.281   3.889  -2.021  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    6   31
CONECT    7    8   32
CONECT    8    9    9   26
CONECT    9   10
CONECT   10   11   24   33
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14   24
CONECT   14   15   15   34
CONECT   15   16   35
CONECT   16   17   18   18
CONECT   17   36
CONECT   18   19
CONECT   19   20   37   38
CONECT   20   21   21   39
CONECT   21   22   23
CONECT   22   40   41   42
CONECT   23   43   44   45
CONECT   24   25   46
CONECT   25   26   47   48
END

HMDB0029319
     RDKit          3D
1-Methoxyphaseollidin
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.4700   -2.9798    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -1.8460   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.6257   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -0.5531    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    0.6198    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    0.6735    2.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    1.7565    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    1.6785   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.5098   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    0.4622   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -0.2634   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    0.6261   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.9192   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.9876   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    2.7561    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.4676    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.2338    2.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    0.4288    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.9846    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -1.6169   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.1206    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -2.7377   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -2.0954    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.8185   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    2.9321   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.8509   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -3.8558    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -2.7907    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348   -3.2851    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.4385    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102    0.5079    2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    2.6936    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8635    0.0980   -2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    4.0013   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    3.5717    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.0141    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.5869    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -0.9605    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.6787   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -3.6812   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -2.0531   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -2.8989   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -2.3865    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518   -2.7450    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.0568    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421    1.8109   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    2.9329   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807    3.8895   -2.0210 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
  9  3  1  0
 24 10  1  0
 26  8  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,9-Dihydroxy-1-methoxy-10-prenylpterocarpan	HMDB

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

Traditional Name

3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

CAS Registry Number

65428-13-9

SMILES

COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1

InChI Identifier

InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3

InChI Key

YKTZRMXYANFKQR-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

Pterocarpans (LMPK12070094 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029319)

Cellular substructure

Membrane (HMDB: HMDB0029319)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029319)

Source

Endogenous

Endogenous (HMDB: HMDB0029319)

Plant

Plant (HMDB: HMDB0029319)
Fabaceae (HMDB: HMDB0029319)

Exogenous

Food

Food (HMDB: HMDB0029319)

Pulse

Bean

Winged bean (FooDB: FOOD00507)

Pulses (FooDB: FOOD00867)

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	0.029 g/L	ALOGPS
logP	3.66	ALOGPS
logP	3.93	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.28 m³·mol⁻¹	ChemAxon
Polarizability	37.77 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]+	184.083	31661259
DarkChem	[M-H]-	182.986	31661259
DeepCCS	[M+H]+	191.654	30932474
DeepCCS	[M-H]-	189.296	30932474
DeepCCS	[M-2H]-	223.451	30932474
DeepCCS	[M+Na]+	198.678	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxyphaseollidin	COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1	4155.3	Standard polar	33892256
1-Methoxyphaseollidin	COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1	3020.4	Standard non polar	33892256
1-Methoxyphaseollidin	COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1	3292.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxyphaseollidin,1TMS,isomer #1	COC1=CC(O)=CC2=C1C1OC3=C(C=CC(O[Si](C)(C)C)=C3CC=C(C)C)C1CO2	3020.3	Semi standard non polar	33892256
1-Methoxyphaseollidin,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=CC2=C1C1OC3=C(C=CC(O)=C3CC=C(C)C)C1CO2	3055.2	Semi standard non polar	33892256
1-Methoxyphaseollidin,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=CC2=C1C1OC3=C(C=CC(O[Si](C)(C)C)=C3CC=C(C)C)C1CO2	3010.4	Semi standard non polar	33892256
1-Methoxyphaseollidin,1TBDMS,isomer #1	COC1=CC(O)=CC2=C1C1OC3=C(C=CC(O[Si](C)(C)C(C)(C)C)=C3CC=C(C)C)C1CO2	3240.5	Semi standard non polar	33892256
1-Methoxyphaseollidin,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1OC3=C(C=CC(O)=C3CC=C(C)C)C1CO2	3280.8	Semi standard non polar	33892256
1-Methoxyphaseollidin,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=CC2=C1C1OC3=C(C=CC(O[Si](C)(C)C(C)(C)C)=C3CC=C(C)C)C1CO2	3446.0	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 - 1-Methoxyphaseollidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2439000000-bad444d1f58754fba4a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyphaseollidin GC-MS (2 TMS) - 70eV, Positive	splash10-001i-2130900000-46d31bc396c57ba0dc49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyphaseollidin 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 - 1-Methoxyphaseollidin 10V, Positive-QTOF	splash10-0a4i-0109000000-0d105bec7b1efe5748b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 20V, Positive-QTOF	splash10-0aos-3269000000-1208ab588fa6de780520	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 40V, Positive-QTOF	splash10-014i-8950000000-de5c2cdb9adb4d7ad219	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 10V, Negative-QTOF	splash10-0udi-0009000000-e545f25d81efaa8055e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 20V, Negative-QTOF	splash10-0udi-0019000000-30c90e9275c4a0b29d16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 40V, Negative-QTOF	splash10-0ab9-4595000000-6c04831e3e8da87d9cca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 10V, Negative-QTOF	splash10-0udi-0009000000-76b5b50d40f0609ef17e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 20V, Negative-QTOF	splash10-0udi-0009000000-b328ff8060180ba45468	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 40V, Negative-QTOF	splash10-0zfr-0339000000-0a201cc718c6d2790931	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 10V, Positive-QTOF	splash10-0a4j-0059000000-c2abb4dff9a89522a7ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 20V, Positive-QTOF	splash10-0002-0091000000-650e1402ae907bc8fd92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollidin 40V, Positive-QTOF	splash10-004i-0921000000-b9ab8867c6502644ae96	2021-09-23	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

FDB000380

KNApSAcK ID

C00009654

Chemspider ID

24843027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257468

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 1-Methoxyphaseollidin (HMDB0029319)

MOL for HMDB0029319 (1-Methoxyphaseollidin)

3D MOL for HMDB0029319 (1-Methoxyphaseollidin)

3D SDF for HMDB0029319 (1-Methoxyphaseollidin)

3D-SDF for HMDB0029319 (1-Methoxyphaseollidin)

PDB for HMDB0029319 (1-Methoxyphaseollidin)

3D PDB for HMDB0029319 (1-Methoxyphaseollidin)

SMILES for HMDB0029319 (1-Methoxyphaseollidin)

INCHI for HMDB0029319 (1-Methoxyphaseollidin)

Structure for HMDB0029319 (1-Methoxyphaseollidin)

3D Structure for HMDB0029319 (1-Methoxyphaseollidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra