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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:12:38 UTC

Update Date

2021-09-26 23:11:19 UTC

HMDB ID

HMDB0255982

Secondary Accession Numbers

None

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

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


  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

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


  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

$$$$

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3-Methoxy-2-(phosphonooxy)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]phosphonate	Generator
[3-Methoxy-2-phosphonooxy-6-[(e)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphoric acid	Generator

Chemical Formula

C₁₈H₂₂O₁₂P₂

Average Molecular Weight

492.31

Monoisotopic Molecular Weight

492.058650144

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

GSOXMQLWUDQTNT-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	1.76	ALOGPS
logP	1.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	1.31	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.07 m³·mol⁻¹	ChemAxon
Polarizability	44.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	185.822	30932474
DeepCCS	[M-H]-	183.426	30932474
DeepCCS	[M-2H]-	216.64	30932474
DeepCCS	[M+Na]+	191.735	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC	3669.7	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC	3707.8	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #1	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C)=CC(OC)=C1OC	5436.3	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC	3665.7	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC	3704.9	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TMS,isomer #2	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC	5436.9	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1	COC1=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)=C1OC	3620.3	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1	COC1=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)=C1OC	3745.0	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #1	COC1=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)=C1OC	4873.5	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2	COC1=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)=C1OC	3645.8	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2	COC1=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)=C1OC	3783.3	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #2	COC1=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)=C1OC	4886.7	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3	COC1=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)=C1OC	3638.5	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3	COC1=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)=C1OC	3783.0	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TMS,isomer #3	COC1=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)=C1OC	4882.9	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1	COC1=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)=C1OC	3616.2	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1	COC1=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)=C1OC	3802.4	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #1	COC1=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)=C1OC	4497.7	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2	COC1=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)=C1OC	3620.2	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2	COC1=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)=C1OC	3803.4	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TMS,isomer #2	COC1=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)=C1OC	4500.7	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1	COC1=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)=C1OC	3596.2	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1	COC1=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)=C1OC	3832.8	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,4TMS,isomer #1	COC1=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)=C1OC	4172.2	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3890.8	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	3887.2	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #1	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O)=C2OP(=O)(O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC	5516.0	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC	3887.5	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC	3885.7	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,1TBDMS,isomer #2	COC1=CC(C=CC2=CC=C(OC)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)=C2OP(=O)(O)O)=CC(OC)=C1OC	5515.8	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1	COC1=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)=C1OC	4009.8	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1	COC1=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)=C1OC	4093.3	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #1	COC1=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)=C1OC	4992.2	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2	COC1=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)=C1OC	4029.0	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2	COC1=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)=C1OC	4108.3	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #2	COC1=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)=C1OC	5009.0	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3	COC1=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)=C1OC	4018.0	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3	COC1=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)=C1OC	4107.2	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,2TBDMS,isomer #3	COC1=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)=C1OC	5004.0	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1	COC1=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)=C1OC	4111.8	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1	COC1=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)=C1OC	4253.8	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #1	COC1=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)=C1OC	4652.9	Standard polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2	COC1=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)=C1OC	4118.2	Semi standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2	COC1=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)=C1OC	4255.1	Standard non polar	33892256
[3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate,3TBDMS,isomer #2	COC1=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)=C1OC	4655.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fs-1001900000-3f6b6d4e1d751403b85a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-Methoxy-2-phosphonooxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

72623551

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra