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Showing metabocard for [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate (HMDB0255982)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:12:38 UTC
Update Date2021-09-26 23:11:19 UTC
HMDB IDHMDB0255982
Secondary Accession NumbersNone
Metabolite Identification
Common Name[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
Description[3-methoxy-2-(phosphonooxy)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on [3-methoxy-2-(phosphonooxy)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [3-methoxy-2-phosphonooxy-6-[(e)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255982 ([3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate)


  Mrv1652309112118122D          

 32 33  0  0  0  0            999 V2000
    0.7145   -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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    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  2  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
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255982 ([3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate)

HMDB0259603
     RDKit          3D
Combretastatin A-1 bis(phosphate)
 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.8148   -2.4486   -2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -1.7635   -1.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -0.8173   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -0.5517   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.3781    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    0.7008    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    0.1311   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.4677    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.4115    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.7016    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.0567    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.3892    0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    2.3621    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.1081   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.5440   -1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.3208   -1.0009 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8744   -1.2850   -1.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    1.2789   -1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.7011    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.1781   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.1151   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -2.0379   -2.4844 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9507   -2.9593   -3.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -1.0246   -3.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -3.0276   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    1.0352    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628    0.7738    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    1.4330    1.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5071    2.4143    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -0.1597    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -0.4230   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3215   -1.4202    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.8965   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -3.2884   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -1.7842   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -1.0934   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.4542    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -0.6181   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    1.9582    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    2.4390    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    2.0899    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    2.4743    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    3.3733    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858    1.4444   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -1.4740    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -1.4067   -3.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -3.1825   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    1.7840    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568    2.5637    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    2.0494    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    3.3550    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9484   -2.0605   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924   -2.0752    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580   -0.9704    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 20  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 18 44  1  0
 19 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 32 52  1  0
 32 53  1  0
 32 54  1  0
M  END
Download

3D SDF for HMDB0255982 ([3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate)


  Mrv1652309112118122D          

 32 33  0  0  0  0            999 V2000
    0.7145   -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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.6500    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  2  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
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255982

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC2=C(OP(O)(O)=O)C(OP(O)(O)=O)=C(OC)C=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)

> <INCHI_KEY>
GSOXMQLWUDQTNT-UHFFFAOYSA-N

> <FORMULA>
C18H22O12P2

> <MOLECULAR_WEIGHT>
492.31

> <EXACT_MASS>
492.058650144

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22892583261809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-methoxy-2-(phosphonooxy)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.7675408539999997

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9321060226573152

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3140167611808669

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31959572454476

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
113.07319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-2-(phosphonooxy)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255982 ([3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate)

HMDB0259603
     RDKit          3D
Combretastatin A-1 bis(phosphate)
 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.8148   -2.4486   -2.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -1.7635   -1.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -0.8173   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -0.5517   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.3781    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    0.7008    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    0.1311   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.4677    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.4115    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.7016    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.0567    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.3892    0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    2.3621    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.1081   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.5440   -1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.3208   -1.0009 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8744   -1.2850   -1.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    1.2789   -1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907   -0.7011    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -0.1781   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.1151   -1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -2.0379   -2.4844 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9507   -2.9593   -3.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -1.0246   -3.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -3.0276   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    1.0352    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628    0.7738    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406    1.4330    1.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5071    2.4143    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -0.1597    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -0.4230   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3215   -1.4202    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.8965   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -3.2884   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -1.7842   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -1.0934   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.4542    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -0.6181   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    1.9582    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    2.4390    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    2.0899    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    2.4743    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    3.3733    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858    1.4444   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -1.4740    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -1.4067   -3.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -3.1825   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    1.7840    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568    2.5637    3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    2.0494    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914    3.3550    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9484   -2.0605   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924   -2.0752    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580   -0.9704    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 14 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 30  3  1  0
 20  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 18 44  1  0
 19 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 32 52  1  0
 32 53  1  0
 32 54  1  0
M  END
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PDB for HMDB0255982 ([3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate)

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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       6.668  -6.930   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       7.438  -8.264   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.898  -5.596   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       5.335  -3.080   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0       3.795  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.875  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END
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3D PDB for HMDB0255982 ([3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate)

COMPND    HMDB0259603
HETATM    1  C1  UNL     1      -3.815  -2.449  -2.401  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.785  -1.764  -1.634  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.348  -0.817  -0.708  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.980  -0.552  -0.542  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.542   0.378   0.367  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.132   0.701   0.587  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.161   0.131  -0.063  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.233   0.468   0.173  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.623   1.412   1.100  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.976   1.702   1.292  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.951   1.057   0.565  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.269   1.389   0.802  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.592   2.362   1.764  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.583   0.108  -0.368  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.553  -0.544  -1.102  1.00  0.00           O  
HETATM   16  P1  UNL     1       6.212  -0.321  -1.001  1.00  0.00           P  
HETATM   17  O4  UNL     1       6.874  -1.285  -1.975  1.00  0.00           O  
HETATM   18  O5  UNL     1       6.648   1.279  -1.399  1.00  0.00           O  
HETATM   19  O6  UNL     1       6.791  -0.701   0.532  1.00  0.00           O  
HETATM   20  C13 UNL     1       2.242  -0.178  -0.557  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.836  -1.115  -1.475  1.00  0.00           O  
HETATM   22  P2  UNL     1       2.820  -2.038  -2.484  1.00  0.00           P  
HETATM   23  O8  UNL     1       1.951  -2.959  -3.346  1.00  0.00           O  
HETATM   24  O9  UNL     1       3.668  -1.025  -3.532  1.00  0.00           O  
HETATM   25  O10 UNL     1       3.903  -3.028  -1.673  1.00  0.00           O  
HETATM   26  C14 UNL     1      -3.519   1.035   1.106  1.00  0.00           C  
HETATM   27  C15 UNL     1      -4.863   0.774   0.942  1.00  0.00           C  
HETATM   28  O11 UNL     1      -5.841   1.433   1.684  1.00  0.00           O  
HETATM   29  C16 UNL     1      -5.507   2.414   2.653  1.00  0.00           C  
HETATM   30  C17 UNL     1      -5.308  -0.160   0.030  1.00  0.00           C  
HETATM   31  O12 UNL     1      -6.660  -0.423  -0.134  1.00  0.00           O  
HETATM   32  C18 UNL     1      -7.322  -1.420   0.622  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.053  -2.896  -1.698  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.241  -3.288  -2.962  1.00  0.00           H  
HETATM   35  H3  UNL     1      -3.306  -1.784  -3.129  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.268  -1.093  -1.145  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.918   1.454   1.334  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.384  -0.618  -0.805  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.908   1.958   1.708  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.255   2.439   2.018  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.157   2.090   2.767  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.696   2.474   1.845  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.191   3.373   1.506  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.586   1.444  -1.101  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.256  -1.474   0.882  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.532  -1.407  -3.816  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.539  -3.182  -0.759  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.209   1.784   1.841  1.00  0.00           H  
HETATM   49  H17 UNL     1      -6.357   2.564   3.346  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.637   2.049   3.273  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.191   3.355   2.175  1.00  0.00           H  
HETATM   52  H20 UNL     1      -7.948  -2.061  -0.059  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.592  -2.075   1.142  1.00  0.00           H  
HETATM   54  H22 UNL     1      -7.958  -0.970   1.424  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   36
CONECT    5    6   26   26
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9    9   20
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   14
CONECT   12   13
CONECT   13   41   42   43
CONECT   14   15   20   20
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   44
CONECT   19   45
CONECT   20   21
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   49   50   51
CONECT   30   31
CONECT   31   32
CONECT   32   52   53   54
END
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SMILES for HMDB0255982 ([3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate)

COC1=CC(C=CC2=C(OP(O)(O)=O)C(OP(O)(O)=O)=C(OC)C=C2)=CC(OC)=C1OC
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INCHI for HMDB0255982 ([3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate)

InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[3-Methoxy-2-(phosphonooxy)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonateGenerator
[3-Methoxy-2-phosphonooxy-6-[(e)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphoric acidGenerator
Chemical FormulaC18H22O12P2
Average Molecular Weight492.31
Monoisotopic Molecular Weight492.058650144
IUPAC Name[6-methoxy-2-(phosphonooxy)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonic acid
Traditional Name6-methoxy-2-(phosphonooxy)-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(C=CC2=C(OP(O)(O)=O)C(OP(O)(O)=O)=C(OC)C=C2)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C18H22O12P2/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24)
InChI KeyGSOXMQLWUDQTNT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenyl phosphate
  • Aryl phosphate
  • Aryl phosphomonoester
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Benzenoid
  • Ether
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.76ALOGPS
logP1.77ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)1.31ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area170.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity113.07 m³·mol⁻¹ChemAxon
Polarizability44.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+185.82230932474
DeepCCS[M-H]-183.42630932474
DeepCCS[M-2H]-216.6430932474
DeepCCS[M+Na]+191.73530932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3669.7Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3707.8Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC5436.3Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3665.7Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3704.9Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC5436.9Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3620.3Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3745.0Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC4873.5Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3645.8Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3783.3Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC4886.7Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3638.5Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3783.0Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC4882.9Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3616.2Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC3802.4Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC4497.7Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3620.2Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3803.4Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC4500.7Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3596.2Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC3832.8Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=CC(OC)=C1OC4172.2Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3890.8Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC3887.2Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC5516.0Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3887.5Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC3885.7Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC5515.8Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4009.8Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4093.3Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4992.2Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4029.0Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4108.3Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC5009.0Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC4018.0Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC4107.2Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC5004.0Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4111.8Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4253.8Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4652.9Standard polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4118.2Semi standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4255.1Standard non polar33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC4655.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fs-1001900000-3f6b6d4e1d751403b85a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72623551
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]