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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:14:52 UTC

Update Date

2021-09-26 23:12:34 UTC

HMDB ID

HMDB0256696

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pomiferin

Description

Pomiferin belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Thus, pomiferin is considered to be a flavonoid. Based on a literature review very few articles have been published on Pomiferin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pomiferin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pomiferin 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


  Mrv1533004171521532D          

 31 34  0  0  0  0            999 V2000
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 15 22  2  0  0  0  0
 11 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

HMDB0256696
     RDKit          3D
Pomiferin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.5612    3.7840   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    2.6591    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    2.9503    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.4098    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.9491   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.2631   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.0614    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -1.7901    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -1.2060    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -1.9018    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.4276    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.1565   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.3973   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    1.6789   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.2130   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    1.4904   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672    2.0099   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    0.2153   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.5476   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -0.3179   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.6016   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    1.7735   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.0926   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    0.8181   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    2.1016   -1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -3.1550    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -3.6752    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -2.9394    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -2.8909    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -3.7963   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.6338    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    4.2590    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    3.4791   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    4.6082    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    2.5083    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    4.0431    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    2.5906    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.6031    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.2288   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    1.7382   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -2.0409    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    2.2488    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    3.2130    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5446    2.9602   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -1.4952   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -1.3314   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    2.6802   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -3.7222    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -4.6986    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -2.0716    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -2.7427    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -3.8847    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -4.0566   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -4.7453    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -3.2792   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 24  6  1  0
 31  7  1  0
 23  9  1  0
 20 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END


  Mrv1533004171521532D          

 31 34  0  0  0  0            999 V2000
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 15 22  2  0  0  0  0
 11 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256696

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3

> <INCHI_KEY>
GHCZYXUOYFOXIP-UHFFFAOYSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.461

> <EXACT_MASS>
420.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00013740611462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.706062791000001

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.695319060652839

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.35784172089196

> <JCHEM_PKA_STRONGEST_BASIC>
-4.805515401250038

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
120.3191

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pomiferin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256696
     RDKit          3D
Pomiferin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.5612    3.7840   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    2.6591    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    2.9503    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.4098    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.9491   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.2631   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.0614    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -1.7901    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -1.2060    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -1.9018    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.4276    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.1565   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.3973   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    1.6789   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.2130   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    1.4904   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672    2.0099   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    0.2153   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.5476   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -0.3179   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.6016   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    1.7735   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.0926   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    0.8181   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    2.1016   -1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -3.1550    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -3.6752    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -2.9394    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -2.8909    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -3.7963   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.6338    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    4.2590    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    3.4791   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    4.6082    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    2.5083    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    4.0431    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    2.5906    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.6031    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.2288   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    1.7382   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -2.0409    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    2.2488    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    3.2130    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5446    2.9602   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -1.4952   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -1.3314   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    2.6802   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -3.7222    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -4.6986    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -2.0716    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -2.7427    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -3.8847    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -4.0566   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -4.7453    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -3.2792   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 24  6  1  0
 31  7  1  0
 23  9  1  0
 20 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.386  -0.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.564   2.104   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564   7.438   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21    5   15                                                  
CONECT   23   11   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0256696
HETATM    1  C1  UNL     1      -3.561   3.784  -0.022  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.802   2.659   0.896  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.413   2.950   2.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.511   1.410   0.605  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.904   0.949  -0.674  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.609   0.263  -0.436  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.703  -1.061   0.047  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.559  -1.790   0.304  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.698  -1.206   0.081  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.783  -1.902   0.327  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.991  -1.428   0.145  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.173  -0.157  -0.318  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.515   0.397  -0.529  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.824   1.679  -0.108  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.088   2.213  -0.300  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.087   1.490  -0.917  1.00  0.00           C  
HETATM   17  O2  UNL     1       8.367   2.010  -1.121  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.782   0.215  -1.337  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.778  -0.548  -1.969  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.520  -0.318  -1.145  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.040   0.602  -0.586  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.182   1.773  -1.014  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.773   0.093  -0.392  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.377   0.818  -0.647  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.267   2.102  -1.113  1.00  0.00           O  
HETATM   26  C21 UNL     1      -0.661  -3.155   0.797  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.840  -3.675   0.992  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.098  -2.939   0.733  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.828  -2.891   2.087  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.897  -3.796  -0.236  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.930  -1.634   0.265  1.00  0.00           O  
HETATM   32  H1  UNL     1      -2.563   4.259   0.113  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.770   3.479  -1.059  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.293   4.608   0.219  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.404   2.508   2.349  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.491   4.043   2.399  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.705   2.591   3.044  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.709   0.603   1.323  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.650   0.229  -1.134  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.796   1.738  -1.434  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.880  -2.041   0.362  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.040   2.249   0.377  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.341   3.213   0.024  1.00  0.00           H  
HETATM   44  H13 UNL     1       8.545   2.960  -0.791  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.548  -1.495  -2.279  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.256  -1.331  -1.472  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.059   2.680  -1.312  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.232  -3.722   0.996  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.978  -4.699   1.363  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.360  -2.072   2.662  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.900  -2.743   1.880  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.715  -3.885   2.588  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.188  -4.057  -1.068  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.115  -4.745   0.290  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.789  -3.279  -0.619  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7    7   24
CONECT    7    8   31
CONECT    8    9    9   26
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   12   41
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   18
CONECT   17   44
CONECT   18   19   20   20
CONECT   19   45
CONECT   20   46
CONECT   21   22   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   47
CONECT   26   27   27   48
CONECT   27   28   49
CONECT   28   29   30   31
CONECT   29   50   51   52
CONECT   30   53   54   55
END

HMDB0256696
     RDKit          3D
Pomiferin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.5612    3.7840   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    2.6591    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    2.9503    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.4098    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    0.9491   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.2631   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.0614    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -1.7901    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -1.2060    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -1.9018    0.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.4276    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.1565   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.3973   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    1.6789   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.2130   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866    1.4904   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672    2.0099   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    0.2153   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -0.5476   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -0.3179   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    0.6016   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    1.7735   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.0926   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    0.8181   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666    2.1016   -1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -3.1550    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -3.6752    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -2.9394    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -2.8909    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -3.7963   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.6338    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    4.2590    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    3.4791   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    4.6082    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    2.5083    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    4.0431    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    2.5906    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.6031    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.2288   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    1.7382   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -2.0409    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    2.2488    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    3.2130    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5446    2.9602   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -1.4952   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -1.3314   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    2.6802   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -3.7222    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -4.6986    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -2.0716    2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -2.7427    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -3.8847    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -4.0566   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -4.7453    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -3.2792   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 24  6  1  0
 31  7  1  0
 23  9  1  0
 20 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4H,8H-pyrano(2,3-H)chromen-4-one	MeSH

Chemical Formula

C₂₅H₂₄O₆

Average Molecular Weight

420.461

Monoisotopic Molecular Weight

420.157288493

IUPAC Name

3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one

Traditional Name

pomiferin

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)C2=C1OC(C)(C)C=C2

InChI Identifier

InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3

InChI Key

GHCZYXUOYFOXIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Catechol
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoflavanones (CHEBI:8329 )
isoflavones (C10519 )
Isoflavonoids (C10519 )
Isoflavonoids (LMPK12050244 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	5.01	ALOGPS
logP	5.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	120.32 m³·mol⁻¹	ChemAxon
Polarizability	46 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
DeepCCS	[M+H]+	198.576	30932474
DeepCCS	[M-H]-	196.18	30932474
DeepCCS	[M-2H]-	229.374	30932474
DeepCCS	[M+Na]+	204.511	30932474
AllCCS	[M+H]+	202.0	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	204.5	32859911
AllCCS	[M+Na]+	205.2	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	202.0	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.68 minutes	32390414
Predicted by Siyang on May 30, 2022	15.253 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3246.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	278.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	205.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	715.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	758.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1423.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	573.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1364.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	498.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	458.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	230.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	220.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pomiferin	CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)C2=C1OC(C)(C)C=C2	4786.6	Standard polar	33892256
Pomiferin	CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)C2=C1OC(C)(C)C=C2	3727.2	Standard non polar	33892256
Pomiferin	CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)C2=C1OC(C)(C)C=C2	3757.9	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 - Pomiferin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-2109600000-41cecbd2ac126babcc08	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pomiferin GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pomiferin 10V, Positive-QTOF	splash10-01b9-0009700000-d40f16562aa142cf1db8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pomiferin 20V, Positive-QTOF	splash10-014i-0009000000-2d286b6f596099479d5c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pomiferin 10V, Negative-QTOF	splash10-014i-0000900000-9e1998cfe3f9c8f3d0d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pomiferin 40V, Positive-QTOF	splash10-02ta-0239000000-102ac9ba15be0b132880	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pomiferin 40V, Negative-QTOF	splash10-014i-0579300000-ddedfce94626e60f28ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pomiferin 20V, Negative-QTOF	splash10-014i-0000900000-b17e85da0c8eb4a6c1a2	2021-09-20	HMDB team, MONA	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

C00002562

Chemspider ID

4705

KEGG Compound ID

C10519

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pomiferin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1429501

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 Pomiferin (HMDB0256696)

MOL for HMDB0256696 (Pomiferin)

3D MOL for HMDB0256696 (Pomiferin)

3D SDF for HMDB0256696 (Pomiferin)

3D-SDF for HMDB0256696 (Pomiferin)

PDB for HMDB0256696 (Pomiferin)

3D PDB for HMDB0256696 (Pomiferin)

SMILES for HMDB0256696 (Pomiferin)

INCHI for HMDB0256696 (Pomiferin)

Structure for HMDB0256696 (Pomiferin)

3D Structure for HMDB0256696 (Pomiferin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra