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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:38 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038109

Secondary Accession Numbers

HMDB38109

Metabolite Identification

Common Name

1-Methoxyficifolinol

Description

1-Methoxyficifolinol 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. 1-Methoxyficifolinol has been detected, but not quantified in, root vegetables. This could make 1-methoxyficifolinol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Methoxyficifolinol.

Structure

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

  Mrv0541 05061310142D          

 31 34  0  0  0  0            999 V2000
   -2.3272   -1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    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
    5.2216   -1.2363    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
   -1.5939   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    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
    5.3033   -2.6629    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
    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
    0.4883   -2.3512    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
    4.0270   -2.0203    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
    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
    4.1086   -3.4469    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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 24 23  2  0  0  0  0
 25 17  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 30 13  1  0  0  0  0
 30 23  1  0  0  0  0
 31 22  1  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0038109
     RDKit          3D
1-Methoxyficifolinol
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.4549   -1.2337   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.9694   -1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.8182   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -0.9302   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.7885   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.5330    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.4242    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.5617    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -0.4363    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    0.8522    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272    0.9301    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7380    2.2662   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747   -0.2650   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -0.4365    1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.8097    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -2.1071    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -1.2358    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -1.3943    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -0.5437    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -0.7459    1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.5133    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    1.4706   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    0.9267   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.7802   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    0.2138   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475    1.1654   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.6827    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.7780   -0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.1816    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.0136    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.8547   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -2.1411   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.4060   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -1.5064   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -1.1356   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.2192    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -1.2546    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.5640    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    1.8047    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761    3.0732   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890    2.4741    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1718    2.1785   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401   -0.7124   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9252   -0.0154   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -1.0349    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.3096    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -1.9485    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -2.6076    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -2.2416    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.4831    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.8591    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.3767   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648    0.6201   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    0.9255   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    0.1254   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -0.7912   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    1.3748   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302    2.1272    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.4209    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    2.0419   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    1.0264    0.3321 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
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
  8  3  1  0
 30 14  1  0
 31  5  1  0
 29 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 30 61  1  0
M  END

  Mrv0541 05061310142D          

 31 34  0  0  0  0            999 V2000
   -2.3272   -1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    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
    5.2216   -1.2363    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
   -1.5939   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    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
    5.3033   -2.6629    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
    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
    0.4883   -2.3512    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
    4.0270   -2.0203    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
    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
    4.1086   -3.4469    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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 24 23  2  0  0  0  0
 25 17  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 30 13  1  0  0  0  0
 30 23  1  0  0  0  0
 31 22  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038109

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-11-20(27)17(9-7-15(3)4)25(28)24(23)26(19)31-22(18)12-21(16)29-5/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3

> <INCHI_KEY>
YCYLVHIWXLJVIC-UHFFFAOYSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.5134

> <EXACT_MASS>
422.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.5019252814098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-methoxy-4,13-bis(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-hexaene-3,5-diol

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
5.662792073333334

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.270109513911791

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.738185953179212

> <JCHEM_PKA_STRONGEST_BASIC>
-4.399971235092661

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
123.52759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methoxy-4,13-bis(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-hexaene-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038109
     RDKit          3D
1-Methoxyficifolinol
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.4549   -1.2337   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.9694   -1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.8182   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -0.9302   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.7885   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.5330    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.4242    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.5617    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -0.4363    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    0.8522    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272    0.9301    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7380    2.2662   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747   -0.2650   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -0.4365    1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.8097    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -2.1071    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -1.2358    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -1.3943    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -0.5437    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -0.7459    1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.5133    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    1.4706   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    0.9267   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.7802   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    0.2138   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475    1.1654   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.6827    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.7780   -0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.1816    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.0136    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.8547   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -2.1411   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.4060   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -1.5064   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -1.1356   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.2192    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -1.2546    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.5640    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    1.8047    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761    3.0732   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890    2.4741    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1718    2.1785   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401   -0.7124   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9252   -0.0154   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -1.0349    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.3096    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -1.9485    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -2.6076    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -2.2416    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.4831    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.8591    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.3767   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648    0.6201   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    0.9255   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    0.1254   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -0.7912   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    1.3748   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302    2.1272    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.4209    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    2.0419   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    1.0264    0.3321 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
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
  8  3  1  0
 30 14  1  0
 31  5  1  0
 29 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 18 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 30 61  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      -4.344  -2.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.902  -0.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.664  -7.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.434  -8.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.753  -4.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.680  -2.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.282  -6.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.311  -2.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.744  -6.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.975  -1.891   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.127  -7.458   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.669  -6.434   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   29                                                            
CONECT    6    8   14                                                       
CONECT    7    9   15                                                       
CONECT    8    6   16                                                       
CONECT    9    7   17                                                       
CONECT   10   16   18                                                       
CONECT   11   20   23                                                       
CONECT   12   21   22                                                       
CONECT   13   19   30                                                       
CONECT   14    1    2    6                                                  
CONECT   15    3    4    7                                                  
CONECT   16    8   10   21                                                  
CONECT   17    9   20   25                                                  
CONECT   18   10   19   22                                                  
CONECT   19   13   18   26                                                  
CONECT   20   11   17   27                                                  
CONECT   21   12   16   29                                                  
CONECT   22   12   18   31                                                  
CONECT   23   11   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   17   24   28                                                  
CONECT   26   19   24   31                                                  
CONECT   27   20                                                            
CONECT   28   25                                                            
CONECT   29    5   21                                                       
CONECT   30   13   23                                                       
CONECT   31   22   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0038109
HETATM    1  C1  UNL     1      -4.455  -1.234  -2.931  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.749  -0.969  -1.569  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.699  -0.818  -0.646  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.398  -0.930  -1.083  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.343  -0.789  -0.210  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.610  -0.533   1.109  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.910  -0.424   1.529  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.995  -0.562   0.674  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.388  -0.436   1.179  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.013   0.852   0.827  1.00  0.00           C  
HETATM   11  C10 UNL     1      -7.127   0.930   0.153  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.738   2.266  -0.189  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.875  -0.265  -0.312  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.284  -0.436   1.796  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.091  -1.810   2.238  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.466  -2.107   2.157  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.414  -1.236   1.630  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.766  -1.394   1.853  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.722  -0.544   1.341  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.069  -0.746   1.594  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.295   0.513   0.569  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.284   1.471  -0.017  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.997   0.927  -1.184  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.309   0.780  -1.288  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.899   0.214  -2.530  1.00  0.00           C  
HETATM   26  C23 UNL     1       8.248   1.165  -0.206  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.921   0.683   0.336  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.593   1.778  -0.455  1.00  0.00           O  
HETATM   29  C25 UNL     1       1.997  -0.182   0.861  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.579   0.014   0.607  1.00  0.00           C  
HETATM   31  O5  UNL     1       0.059  -0.855  -0.395  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.797  -2.141  -2.937  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.959  -0.406  -3.439  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.369  -1.506  -3.476  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.209  -1.136  -2.144  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.124  -0.219   2.584  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.957  -1.255   0.708  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.336  -0.564   2.300  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.538   1.805   1.137  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.976   3.073  -0.174  1.00  0.00           H  
HETATM   41  H10 UNL     1      -8.589   2.474   0.500  1.00  0.00           H  
HETATM   42  H11 UNL     1      -8.172   2.179  -1.204  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.440  -0.712  -1.224  1.00  0.00           H  
HETATM   44  H13 UNL     1      -8.925  -0.015  -0.586  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.958  -1.035   0.502  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.285   0.310   2.596  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.187  -1.949   3.324  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.432  -2.608   1.637  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.057  -2.242   2.468  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.443  -1.483   2.139  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.974   1.859   0.767  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.720   2.377  -0.379  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.365   0.620  -2.035  1.00  0.00           H  
HETATM   54  H23 UNL     1       8.668   0.925  -2.919  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.138   0.125  -3.333  1.00  0.00           H  
HETATM   56  H25 UNL     1       8.295  -0.791  -2.337  1.00  0.00           H  
HETATM   57  H26 UNL     1       9.276   1.375  -0.622  1.00  0.00           H  
HETATM   58  H27 UNL     1       7.930   2.127   0.274  1.00  0.00           H  
HETATM   59  H28 UNL     1       8.337   0.421   0.593  1.00  0.00           H  
HETATM   60  H29 UNL     1       1.663   2.042  -0.717  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.262   1.026   0.332  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   35
CONECT    5    6    6   31
CONECT    6    7   14
CONECT    7    8    8   36
CONECT    8    9
CONECT    9   10   37   38
CONECT   10   11   11   39
CONECT   11   12   13
CONECT   12   40   41   42
CONECT   13   43   44   45
CONECT   14   15   30   46
CONECT   15   16   47   48
CONECT   16   17
CONECT   17   18   18   29
CONECT   18   19   49
CONECT   19   20   21   21
CONECT   20   50
CONECT   21   22   27
CONECT   22   23   51   52
CONECT   23   24   24   53
CONECT   24   25   26
CONECT   25   54   55   56
CONECT   26   57   58   59
CONECT   27   28   29   29
CONECT   28   60
CONECT   29   30
CONECT   30   31   61
END

HMDB0038109
     RDKit          3D
1-Methoxyficifolinol
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.4549   -1.2337   -2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.9694   -1.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -0.8182   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -0.9302   -1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.7885   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.5330    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103   -0.4242    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -0.5617    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -0.4363    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    0.8522    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272    0.9301    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7380    2.2662   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8747   -0.2650   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -0.4365    1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.8097    2.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -2.1071    2.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -1.2358    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -1.3943    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -0.5437    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -0.7459    1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.5133    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    1.4706   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    0.9267   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.7802   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987    0.2138   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475    1.1654   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.6827    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.7780   -0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.1816    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.0136    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.8547   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -2.1411   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.4060   -3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -1.5064   -3.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -1.1356   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.2192    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574   -1.2546    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.5640    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    1.8047    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9761    3.0732   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890    2.4741    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1718    2.1785   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4401   -0.7124   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9252   -0.0154   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -1.0349    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.3096    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -1.9485    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -2.6076    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -2.2416    2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.4831    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.8591    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.3767   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648    0.6201   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    0.9255   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    0.1254   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948   -0.7912   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763    1.3748   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302    2.1272    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.4209    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    2.0419   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    1.0264    0.3321 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
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
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 19 20  1  0
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 22 23  1  0
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  8  3  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
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 12 42  1  0
 13 43  1  0
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 20 50  1  0
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 22 52  1  0
 23 53  1  0
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 26 59  1  0
 28 60  1  0
 30 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,9-Dihydroxy-1-methoxy-2,8-diprenylpterocarpan	HMDB
6-oxo-CBD Glucoside	HMDB
6-Oxocannabidiol glucoside	HMDB

Chemical Formula

C₂₆H₃₀O₅

Average Molecular Weight

422.5134

Monoisotopic Molecular Weight

422.20932407

IUPAC Name

14-methoxy-4,13-bis(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-hexaene-3,5-diol

Traditional Name

14-methoxy-4,13-bis(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-hexaene-3,5-diol

CAS Registry Number

129280-35-9

SMILES

COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3

InChI Identifier

InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-11-20(27)17(9-7-15(3)4)25(28)24(23)26(19)31-22(18)12-21(16)29-5/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3

InChI Key

YCYLVHIWXLJVIC-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

Isoflavanol
Pterocarpan
Isoflavan
Chromane
Benzopyran
1-benzopyran
Benzofuran
Coumaran
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Organooxygen 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: HMDB0038109)
Cell membrane (HMDB: HMDB0038109)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038109)

Source

Exogenous

Exogenous (HMDB: HMDB0038109)

Food

Food (HMDB: HMDB0038109)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0038109)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038109)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	128 - 132 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0035 g/L	ALOGPS
logP	5.07	ALOGPS
logP	5.66	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.74	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	5	ChemAxon
Refractivity	123.53 m³·mol⁻¹	ChemAxon
Polarizability	48.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	201.429	31661259
DarkChem	[M-H]-	196.891	31661259
DeepCCS	[M+H]+	203.184	30932474
DeepCCS	[M-H]-	200.826	30932474
DeepCCS	[M-2H]-	234.225	30932474
DeepCCS	[M+Na]+	209.453	30932474
AllCCS	[M+H]+	207.5	32859911
AllCCS	[M+H-H2O]+	205.0	32859911
AllCCS	[M+NH4]+	209.9	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	204.1	32859911
AllCCS	[M+Na-2H]-	204.4	32859911
AllCCS	[M+HCOO]-	204.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxyficifolinol	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3	4747.9	Standard polar	33892256
1-Methoxyficifolinol	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3	3232.9	Standard non polar	33892256
1-Methoxyficifolinol	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3	3550.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxyficifolinol,1TMS,isomer #1	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C1O2	3389.0	Semi standard non polar	33892256
1-Methoxyficifolinol,1TMS,isomer #2	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C3C1O2	3405.0	Semi standard non polar	33892256
1-Methoxyficifolinol,2TMS,isomer #1	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C3C1O2	3354.3	Semi standard non polar	33892256
1-Methoxyficifolinol,1TBDMS,isomer #1	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C1O2	3604.4	Semi standard non polar	33892256
1-Methoxyficifolinol,1TBDMS,isomer #2	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C3C1O2	3652.1	Semi standard non polar	33892256
1-Methoxyficifolinol,2TBDMS,isomer #1	COC1=CC2=C(C=C1CC=C(C)C)C1COC3=CC(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C1O2	3748.5	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 - 1-Methoxyficifolinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-1039500000-fb154dbd642338f67633	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyficifolinol GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-1110290000-f251cd09bf6e1d253442	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyficifolinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyficifolinol 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-Methoxyficifolinol 10V, Positive-QTOF	splash10-00di-0307900000-eaff8ede31f7fe2521ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 20V, Positive-QTOF	splash10-014i-2519300000-24fe527935dad13f6359	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 40V, Positive-QTOF	splash10-01b9-7911100000-7be23ccec8cee693baa9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 10V, Negative-QTOF	splash10-00di-0000900000-d5749e93d04ff51b66af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 20V, Negative-QTOF	splash10-00di-0016900000-61e60f80f14b5c6a368c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 40V, Negative-QTOF	splash10-05r0-1965100000-f6b47fe1abee1282846c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 10V, Positive-QTOF	splash10-00di-0004900000-9fd8472265ef4648677d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 20V, Positive-QTOF	splash10-07os-0039300000-5fe51328a6ccb20dc5c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 40V, Positive-QTOF	splash10-0a4l-5329000000-1dad3385f4ddefd2ad98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 10V, Negative-QTOF	splash10-00di-0000900000-c73d201d664574a3c2af	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 20V, Negative-QTOF	splash10-00xr-0002900000-4599280bf592a085dcfc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyficifolinol 40V, Negative-QTOF	splash10-016r-1119400000-dc57a971a28d8ea093eb	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

FDB017334

KNApSAcK ID

C00010018

Chemspider ID

35014509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752306

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1865881

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-Methoxyficifolinol (HMDB0038109)

MOL for HMDB0038109 (1-Methoxyficifolinol)

3D MOL for HMDB0038109 (1-Methoxyficifolinol)

3D SDF for HMDB0038109 (1-Methoxyficifolinol)

3D-SDF for HMDB0038109 (1-Methoxyficifolinol)

PDB for HMDB0038109 (1-Methoxyficifolinol)

3D PDB for HMDB0038109 (1-Methoxyficifolinol)

SMILES for HMDB0038109 (1-Methoxyficifolinol)

INCHI for HMDB0038109 (1-Methoxyficifolinol)

Structure for HMDB0038109 (1-Methoxyficifolinol)

3D Structure for HMDB0038109 (1-Methoxyficifolinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra