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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:32:15 UTC

Update Date

2021-09-26 23:01:59 UTC

HMDB ID

HMDB0250507

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid

Description

SCHEMBL1280090 belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran. Based on a literature review very few articles have been published on SCHEMBL1280090. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(3-(4-phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112109322D          

 32 36  0  0  0  0            999 V2000
   -2.4302   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 12 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0250507
     RDKit          3D
1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid
 60 64  0  0  0  0  0  0  0  0999 V2000
   -7.0076   -1.5817   -1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -1.1661   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028   -1.9545    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    0.1747   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.0278   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    0.6523   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    0.5205   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -0.2249   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.8424    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.7145    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.6036    0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.7702    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -1.7213   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -2.2189   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.5417   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.4684   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    0.2010   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.1826    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    0.5309    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    1.1038    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    1.7797    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891    1.9121    2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368    1.3447    3.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    0.6612    2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -1.2522    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.9072    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -0.3612   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.3351   -2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.0517    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    2.2835    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    2.3112   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834    0.8654   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714   -2.9618    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    1.2331   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    1.0167   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -1.2299    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.9273    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -2.7582    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.4142   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -3.3013   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.1886   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.1403   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    1.0549   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.0008   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798    2.2345    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464    2.4453    2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498    1.4355    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.2305    3.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -1.5440    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -2.7383    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    0.4636   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.4917   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    0.4608    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    1.3513    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    2.1841    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    3.1966    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    2.8932   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2485    2.7992   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    0.6146   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3605    0.5066   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32  4  1  0
 10  5  1  0
 26 15  1  0
 27  8  1  0
 24 19  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
M  END


  Mrv1652309112109322D          

 32 36  0  0  0  0            999 V2000
   -2.4302   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 12 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250507

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(CC2=CC=C(C=C2)C2=CC=CC=C2)COC2=C1C=CC(=C2)C1(CCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)

> <INCHI_KEY>
KMNLXCBYBKHKSK-UHFFFAOYSA-N

> <FORMULA>
C28H28O4

> <MOLECULAR_WEIGHT>
428.528

> <EXACT_MASS>
428.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96530379848572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-({[1,1'-biphenyl]-4-yl}methyl)-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]cyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
5.863508504666667

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.900961112457985

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023074538877413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2807531949780433

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
123.93520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{[1,1'-biphenyl]-4-ylmethyl}-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)cyclopentane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250507
     RDKit          3D
1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid
 60 64  0  0  0  0  0  0  0  0999 V2000
   -7.0076   -1.5817   -1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -1.1661   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028   -1.9545    0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    0.1747   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    0.0278   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4555    0.6523   -1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    0.5205   -1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -0.2249   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -0.8424    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.7145    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.6036    0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -1.7702    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -1.7213   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -2.2189   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -1.5417   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.4684   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    0.2010   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.1826    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    0.5309    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    1.1038    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    1.7797    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5891    1.9121    2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6368    1.3447    3.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    0.6612    2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -1.2522    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.9072    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -0.3612   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.3351   -2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.0517    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    2.2835    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    2.3112   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834    0.8654   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714   -2.9618    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    1.2331   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    1.0167   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -1.2299    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.9273    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -2.7582    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.4142   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -3.3013   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.1886   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.1403   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    1.0549   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.0008   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798    2.2345    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464    2.4453    2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498    1.4355    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.2305    3.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -1.5440    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -2.7383    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    0.4636   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.4917   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    0.4608    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    1.3513    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    2.1841    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    3.1966    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    2.8932   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2485    2.7992   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423    0.6146   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3605    0.5066   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 13 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32  4  1  0
 10  5  1  0
 26 15  1  0
 27  8  1  0
 24 19  1  0
  3 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.536  -4.728   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.211  -5.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.056  -4.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.201  -3.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.635  -1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.979  -0.147   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.952  -0.743   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   30                                             
CONECT    5    4    1                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   29                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14    8                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   12                                                            
CONECT   30    4   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0250507
HETATM    1  O1  UNL     1      -7.008  -1.582  -1.179  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.196  -1.166  -0.320  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.903  -1.955   0.748  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.586   0.175  -0.504  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.116   0.028  -0.677  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.456   0.652  -1.717  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.070   0.520  -1.861  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.312  -0.225  -0.988  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.984  -0.842   0.046  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.375  -0.714   0.197  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.249  -1.604   0.947  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.163  -1.770   0.850  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.518  -1.721  -0.620  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.864  -2.219  -0.947  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.005  -1.542  -0.337  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.607  -0.468  -0.964  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.689   0.201  -0.427  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.225  -0.183   0.784  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.370   0.531   1.344  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.331   1.104   0.534  1.00  0.00           C  
HETATM   21  C18 UNL     1       8.417   1.780   1.046  1.00  0.00           C  
HETATM   22  C19 UNL     1       8.589   1.912   2.407  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.637   1.345   3.225  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.538   0.661   2.707  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.638  -1.252   1.426  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.558  -1.907   0.872  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.170  -0.361  -1.151  1.00  0.00           C  
HETATM   28  O4  UNL     1       0.519  -0.335  -2.502  1.00  0.00           O  
HETATM   29  C25 UNL     1      -5.877   1.052   0.714  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.575   2.284   0.226  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.325   2.311  -1.288  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.283   0.865  -1.603  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.971  -2.962   0.672  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.037   1.233  -2.406  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.585   1.017  -2.678  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.788  -1.230   1.038  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.595  -0.927   1.424  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.467  -2.758   1.264  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.221  -2.414  -1.109  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.909  -3.301  -0.676  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.000  -2.189  -2.048  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.211  -0.140  -1.918  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.157   1.055  -0.940  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.197   1.001  -0.524  1.00  0.00           H  
HETATM   45  H13 UNL     1       9.180   2.235   0.418  1.00  0.00           H  
HETATM   46  H14 UNL     1       9.446   2.445   2.801  1.00  0.00           H  
HETATM   47  H15 UNL     1       7.750   1.435   4.300  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.815   0.231   3.357  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.071  -1.544   2.381  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.119  -2.738   1.394  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.633   0.464  -0.614  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.251  -0.492  -3.090  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.480   0.461   1.428  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.939   1.351   1.222  1.00  0.00           H  
HETATM   55  H23 UNL     1      -7.665   2.184   0.435  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.161   3.197   0.665  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.427   2.893  -1.471  1.00  0.00           H  
HETATM   58  H26 UNL     1      -7.248   2.799  -1.703  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.942   0.615  -2.627  1.00  0.00           H  
HETATM   60  H28 UNL     1      -7.361   0.507  -1.594  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   33
CONECT    4    5   29   32
CONECT    5    6    6   10
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   27
CONECT    9   10   10   11
CONECT   10   36
CONECT   11   12
CONECT   12   13   37   38
CONECT   13   14   27   39
CONECT   14   15   40   41
CONECT   15   16   16   26
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   25
CONECT   19   20   20   24
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   48
CONECT   25   26   26   49
CONECT   26   50
CONECT   27   28   51
CONECT   28   52
CONECT   29   30   53   54
CONECT   30   31   55   56
CONECT   31   32   57   58
CONECT   32   59   60
END

HMDB0250507
     RDKit          3D
1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid
 60 64  0  0  0  0  0  0  0  0999 V2000
   -7.0076   -1.5817   -1.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -1.1661   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5862    0.1747   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3749   -0.7145    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5383    0.6612    2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -1.2522    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.9072    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -0.3612   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.3351   -2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.0517    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    2.2835    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251    2.3112   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834    0.8654   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714   -2.9618    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    1.2331   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    1.0167   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -1.2299    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.9273    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -2.7582    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -2.4142   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -3.3013   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.1886   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.1403   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    1.0549   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    1.0008   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798    2.2345    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464    2.4453    2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498    1.4355    4.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2514   -0.4917   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    0.4608    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3605    0.5066   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 30 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₂₈O₄

Average Molecular Weight

428.528

Monoisotopic Molecular Weight

428.198759382

IUPAC Name

1-[3-({[1,1'-biphenyl]-4-yl}methyl)-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]cyclopentane-1-carboxylic acid

Traditional Name

1-(3-{[1,1'-biphenyl]-4-ylmethyl}-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)cyclopentane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(CC2=CC=C(C=C2)C2=CC=CC=C2)COC2=C1C=CC(=C2)C1(CCCC1)C(O)=O

InChI Identifier

InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)

InChI Key

KMNLXCBYBKHKSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavans

Alternative Parents

Substituents

Homoisoflavan
Biphenyl
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

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
logP	4.93	ALOGPS
logP	5.86	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.94 m³·mol⁻¹	ChemAxon
Polarizability	48.97 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	200.21	30932474
DeepCCS	[M-H]-	197.852	30932474
DeepCCS	[M-2H]-	231.49	30932474
DeepCCS	[M+Na]+	206.7	30932474
AllCCS	[M+H]+	212.4	32859911
AllCCS	[M+H-H2O]+	209.9	32859911
AllCCS	[M+NH4]+	214.7	32859911
AllCCS	[M+Na]+	215.4	32859911
AllCCS	[M-H]-	210.4	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid	OC1C(CC2=CC=C(C=C2)C2=CC=CC=C2)COC2=C1C=CC(=C2)C1(CCCC1)C(O)=O	4657.2	Standard polar	33892256
1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid	OC1C(CC2=CC=C(C=C2)C2=CC=CC=C2)COC2=C1C=CC(=C2)C1(CCCC1)C(O)=O	3749.3	Standard non polar	33892256
1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid	OC1C(CC2=CC=C(C=C2)C2=CC=CC=C2)COC2=C1C=CC(=C2)C1(CCCC1)C(O)=O	3939.2	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-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02u0-1509300000-ceb6f5e4509012861cb7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid 10V, Positive-QTOF	splash10-00pi-0009600000-83c53297c2998158b638	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid 20V, Positive-QTOF	splash10-001i-0009100000-7385b42f38e23607998f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid 40V, Positive-QTOF	splash10-016u-4976300000-b37146c5ea0a52a9fdab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid 10V, Negative-QTOF	splash10-004i-0001900000-4416382086735a6c3126	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid 20V, Negative-QTOF	splash10-004i-0015900000-c038ee7a11b17b88bba9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid 40V, Negative-QTOF	splash10-0udi-1955400000-ebf6b1dedcdd3eae802f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10676303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15235356

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid (HMDB0250507)

MOL for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D MOL for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D SDF for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D-SDF for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

PDB for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D PDB for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

SMILES for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

INCHI for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

Structure for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D Structure for HMDB0250507 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra