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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:55:32 UTC

Update Date

2021-09-26 23:12:07 UTC

HMDB ID

HMDB0256461

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phorone A

Description

Phorone A belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review a small amount of articles have been published on Phorone A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phorone a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phorone A 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

  Mrv1652309112118552D          

 28 31  0  0  0  0            999 V2000
    2.3985    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    0.7660    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 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
  6 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
 13 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END

HMDB0256461
     RDKit          3D
Phorone A
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.6327   -2.8928   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -2.1448   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -2.8866   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -2.4031    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -3.3113    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -1.0531    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.0573    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.6871    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    1.2478    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.2102    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    0.8635    2.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    0.3242    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.9666   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    2.4791   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.6558   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    0.5076   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -0.9890   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.6841   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.0137    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.8476    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    0.1895    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    1.5009    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    1.9093   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    3.3267   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    1.0175   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178    1.4227   -1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.2813   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.7144   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -2.6698   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -3.9968   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -2.7759   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -3.9652   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -0.7570   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.2841    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -0.3847    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.7905    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    1.9490    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    1.7364    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    2.2450    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    1.0300    3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.1726    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.8962   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    2.7808   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    2.9387    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.5649   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    0.0050   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.2150    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.8745   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    1.0059   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.3678   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.3863   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -1.7173   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.7472   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -1.3428    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.8483    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.8604    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    2.2696    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    3.4291    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    3.7218   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    3.9808    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    2.3796   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.9561   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28  2  1  0
 19  6  1  0
 28 21  1  0
 19 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
M  END

  Mrv1652309112118552D          

 28 31  0  0  0  0            999 V2000
    2.3985    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    0.7660    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 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
  6 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
 13 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256461

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C=C2C(=C1)C1(C)CC(O)C3C(C)(C)CCCC3(C)C1C(=O)C=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O3/c1-14-11-19(27)22-24(5)9-7-8-23(3,4)21(24)20(28)13-25(22,6)17-10-15(2)18(26)12-16(14)17/h10-12,20-22,26,28H,7-9,13H2,1-6H3

> <INCHI_KEY>
TWEJEJMDGWHMHK-UHFFFAOYSA-N

> <FORMULA>
C25H34O3

> <MOLECULAR_WEIGHT>
382.544

> <EXACT_MASS>
382.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41174737240375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,18-dihydroxy-1,4,8,12,16,16-hexamethyltetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,8-tetraen-10-one

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.413887205333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.88586446265279

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.698142628129998

> <JCHEM_PKA_STRONGEST_BASIC>
-2.848724133295466

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
113.76629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,18-dihydroxy-1,4,8,12,16,16-hexamethyltetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,8-tetraen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256461
     RDKit          3D
Phorone A
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.6327   -2.8928   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -2.1448   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -2.8866   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -2.4031    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -3.3113    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -1.0531    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.0573    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.6871    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    1.2478    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.2102    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    0.8635    2.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    0.3242    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.9666   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    2.4791   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.6558   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    0.5076   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -0.9890   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.6841   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.0137    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.8476    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    0.1895    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    1.5009    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    1.9093   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    3.3267   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    1.0175   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178    1.4227   -1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.2813   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.7144   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -2.6698   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -3.9968   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -2.7759   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -3.9652   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -0.7570   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.2841    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -0.3847    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.7905    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    1.9490    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    1.7364    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    2.2450    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    1.0300    3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.1726    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.8962   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    2.7808   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    2.9387    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.5649   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    0.0050   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.2150    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.8745   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    1.0059   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.3678   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.3863   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -1.7173   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.7472   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -1.3428    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.8483    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.8604    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    2.2696    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    3.4291    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    3.7218   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    3.9808    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    2.3796   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.9561   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28  2  1  0
 19  6  1  0
 28 21  1  0
 19 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  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       4.477   3.397   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.539   2.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.005   2.754   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.288   1.902   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.612   2.689   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.422   0.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.899  -0.067   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.015   0.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.492   0.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.854  -0.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.738  -1.999   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.261  -1.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.145  -2.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.668  -2.190   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.307  -0.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.781  -0.483   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.028  -1.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.488  -1.846   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.701  -0.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.454   0.821   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.994   0.841   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.161  -0.541   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.735  -3.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.273  -1.835   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.507  -4.123   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.760  -3.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.355  -3.491   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.538   1.430   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8   12   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26   27                                             
CONECT   12   11    7   13                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6   16   24                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20    2   16                                                  
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   15                                                            
CONECT   25   13                                                            
CONECT   26   11                                                            
CONECT   27   11                                                            
CONECT   28    7                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0256461
HETATM    1  C1  UNL     1      -3.633  -2.893  -1.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.528  -2.145  -0.773  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.498  -2.887  -0.400  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.301  -2.403   0.280  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.227  -3.311   0.977  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.259  -1.053   0.198  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.619  -0.057   0.885  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.053  -0.687   2.212  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.025   1.248   1.150  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.474   1.210   1.539  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.554   0.864   2.886  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.326   0.324   0.684  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.919   0.967  -0.536  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.838   2.479  -0.539  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.420   0.656  -0.691  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.283   0.508  -1.831  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.259  -0.989  -1.954  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.478  -1.684  -0.629  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.722  -1.014   0.507  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.058  -1.848   1.745  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.903   0.189   0.148  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.295   1.501   0.230  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.464   1.909  -0.401  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.884   3.327  -0.311  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.239   1.017  -1.109  1.00  0.00           C  
HETATM   26  O3  UNL     1      -5.418   1.423  -1.747  1.00  0.00           O  
HETATM   27  C24 UNL     1      -3.857  -0.281  -1.192  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.709  -0.714  -0.580  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.713  -2.670  -2.521  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.402  -3.997  -1.392  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.553  -2.776  -0.862  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.578  -3.965  -0.630  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.193  -0.757  -0.894  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.455  -0.284   3.027  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.115  -0.385   2.463  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.104  -1.790   2.147  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.045   1.949   0.291  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.486   1.736   2.004  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.862   2.245   1.462  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.451   1.030   3.262  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.248   0.173   1.345  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.865   2.896  -0.753  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.481   2.781  -1.426  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.382   2.939   0.318  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.027   1.565  -0.862  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.623   0.005  -1.567  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.829   0.215   0.252  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.970   0.874  -2.647  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.324   1.006  -2.051  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.098  -1.368  -2.615  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.345  -1.386  -2.442  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.541  -1.717  -0.317  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.186  -2.747  -0.751  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.925  -1.343   2.223  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.442  -2.848   1.481  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.260  -1.860   2.491  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.788   2.270   0.763  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.794   3.429   0.340  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.208   3.722  -1.315  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.071   3.981   0.059  1.00  0.00           H  
HETATM   61  H33 UNL     1      -5.699   2.380  -1.686  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.486  -0.956  -1.755  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5    5    6
CONECT    6    7   19   33
CONECT    7    8    9   21
CONECT    8   34   35   36
CONECT    9   10   37   38
CONECT   10   11   12   39
CONECT   11   40
CONECT   12   13   19   41
CONECT   13   14   15   16
CONECT   14   42   43   44
CONECT   15   45   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20
CONECT   20   54   55   56
CONECT   21   22   22   28
CONECT   22   23   57
CONECT   23   24   25   25
CONECT   24   58   59   60
CONECT   25   26   27
CONECT   26   61
CONECT   27   28   28   62
END

HMDB0256461
     RDKit          3D
Phorone A
 62 65  0  0  0  0  0  0  0  0999 V2000
   -3.6327   -2.8928   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -2.1448   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -2.8866   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006   -2.4031    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -3.3113    0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -1.0531    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -0.0573    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.6871    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    1.2478    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    1.2102    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    0.8635    2.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    0.3242    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.9666   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    2.4791   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.6558   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    0.5076   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -0.9890   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -1.6841   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.0137    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.8476    1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    0.1895    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    1.5009    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    1.9093   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    3.3267   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    1.0175   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4178    1.4227   -1.7474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -0.2813   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -0.7144   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -2.6698   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -3.9968   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -2.7759   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -3.9652   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -0.7570   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.2841    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -0.3847    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.7905    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    1.9490    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    1.7364    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    2.2450    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    1.0300    3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480    0.1726    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.8962   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    2.7808   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    2.9387    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.5649   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    0.0050   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.2150    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.8745   -2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    1.0059   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.3678   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.3863   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -1.7173   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.7472   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245   -1.3428    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -2.8483    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.8604    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    2.2696    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    3.4291    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    3.7218   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    3.9808    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    2.3796   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859   -0.9561   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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  7 21  1  0
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 22 23  1  0
 23 24  1  0
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 25 27  1  0
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 28  2  1  0
 19  6  1  0
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 19 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₃

Average Molecular Weight

382.544

Monoisotopic Molecular Weight

382.250794955

IUPAC Name

5,18-dihydroxy-1,4,8,12,16,16-hexamethyltetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,8-tetraen-10-one

Traditional Name

5,18-dihydroxy-1,4,8,12,16,16-hexamethyltetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,8-tetraen-10-one

CAS Registry Number

Not Available

SMILES

CC1=C(O)C=C2C(=C1)C1(C)CC(O)C3C(C)(C)CCCC3(C)C1C(=O)C=C2C

InChI Identifier

InChI=1S/C25H34O3/c1-14-11-19(27)22-24(5)9-7-8-23(3,4)21(24)20(28)13-25(22,6)17-10-15(2)18(26)12-16(14)17/h10-12,20-22,26,28H,7-9,13H2,1-6H3

InChI Key

TWEJEJMDGWHMHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	5.04	ALOGPS
logP	5.41	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	113.77 m³·mol⁻¹	ChemAxon
Polarizability	44.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.655	30932474
DeepCCS	[M-H]-	191.297	30932474
DeepCCS	[M-2H]-	225.219	30932474
DeepCCS	[M+Na]+	200.351	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phorone A	CC1=C(O)C=C2C(=C1)C1(C)CC(O)C3C(C)(C)CCCC3(C)C1C(=O)C=C2C	4118.4	Standard polar	33892256
Phorone A	CC1=C(O)C=C2C(=C1)C1(C)CC(O)C3C(C)(C)CCCC3(C)C1C(=O)C=C2C	2944.1	Standard non polar	33892256
Phorone A	CC1=C(O)C=C2C(=C1)C1(C)CC(O)C3C(C)(C)CCCC3(C)C1C(=O)C=C2C	3375.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phorone A,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(C)(CC(O[Si](C)(C)C)C3C(C)(C)CCCC23C)C2=CC(C)=C(O[Si](C)(C)C)C=C12	3214.6	Semi standard non polar	33892256
Phorone A,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(C)(CC(O[Si](C)(C)C)C3C(C)(C)CCCC23C)C2=CC(C)=C(O[Si](C)(C)C)C=C12	3089.5	Standard non polar	33892256
Phorone A,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C2C(C)(CC(O[Si](C)(C)C)C3C(C)(C)CCCC23C)C2=CC(C)=C(O[Si](C)(C)C)C=C12	3412.8	Standard polar	33892256
Phorone A,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(C)(CC(O[Si](C)(C)C(C)(C)C)C3C(C)(C)CCCC23C)C2=CC(C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3871.0	Semi standard non polar	33892256
Phorone A,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(C)(CC(O[Si](C)(C)C(C)(C)C)C3C(C)(C)CCCC23C)C2=CC(C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3765.0	Standard non polar	33892256
Phorone A,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(C)(CC(O[Si](C)(C)C(C)(C)C)C3C(C)(C)CCCC23C)C2=CC(C)=C(O[Si](C)(C)C(C)(C)C)C=C12	3704.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-4928000000-66e2342a88e779d1e86a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorone A GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77146788

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 Phorone A (HMDB0256461)

MOL for HMDB0256461 (Phorone A)

3D MOL for HMDB0256461 (Phorone A)

3D SDF for HMDB0256461 (Phorone A)

3D-SDF for HMDB0256461 (Phorone A)

PDB for HMDB0256461 (Phorone A)

3D PDB for HMDB0256461 (Phorone A)

SMILES for HMDB0256461 (Phorone A)

INCHI for HMDB0256461 (Phorone A)

Structure for HMDB0256461 (Phorone A)

3D Structure for HMDB0256461 (Phorone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra