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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:21:11 UTC

Update Date

2021-09-26 23:05:03 UTC

HMDB ID

HMDB0252462

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fosbretabulin

Description

Fosbretabulin 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 a significant number of articles have been published on Fosbretabulin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fosbretabulin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fosbretabulin 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

  Mrv1652309112112212D          

 27 28  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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.1730    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
  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
  4 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
M  END

HMDB0252462
     RDKit          3D
Fosbretabulin
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.2653    2.4424   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.2658   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.0563   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    2.0780   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.9313   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.7752   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    0.6509   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.3776    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -0.4622    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.5378   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.4561   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    1.5249   -0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    2.6730   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -0.6974    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489   -0.8761    0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730   -0.5386    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -1.7186    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -2.9078    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -3.9798    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -1.6229    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -0.2241   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -0.0924   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.1489    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.1638    0.0797 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8650   -0.1073    0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -2.6677    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474   -1.0191   -1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    3.3209   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    2.6076   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    2.3582   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.9817   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.7296   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.5203   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -1.2484    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.4585   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    2.3408   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    3.4488   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    3.0169   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417   -1.4934    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    0.0139    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.0871    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -4.7145    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -4.5182    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -3.6273    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.4259    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -1.1464    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -3.3031   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035   -1.2337   -2.1432 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  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 22  3  1  0
 20  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 26 47  1  0
 27 48  1  0
M  END

  Mrv1652309112112212D          

 27 28  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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.1730    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
  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
  4 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
M  END
> <DATABASE_ID>
HMDB0252462

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)

> <INCHI_KEY>
WDOGQTQEKVLZIJ-UHFFFAOYSA-N

> <FORMULA>
C18H21O8P

> <MOLECULAR_WEIGHT>
396.332

> <EXACT_MASS>
396.097404634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14072976093051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.724971321333334

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5892473200866455

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.621986131251456

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3170434466051075

> <JCHEM_POLAR_SURFACE_AREA>
103.68

> <JCHEM_REFRACTIVITY>
100.2194

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252462
     RDKit          3D
Fosbretabulin
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.2653    2.4424   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.2658   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.0563   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    2.0780   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.9313   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.7752   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    0.6509   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.3776    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -0.4622    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.5378   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.4561   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    1.5249   -0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    2.6730   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -0.6974    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489   -0.8761    0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730   -0.5386    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -1.7186    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -2.9078    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -3.9798    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -1.6229    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -0.2241   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -0.0924   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.1489    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.1638    0.0797 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8650   -0.1073    0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -2.6677    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474   -1.0191   -1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    3.3209   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    2.6076   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    2.3582   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.9817   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.7296   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.5203   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -1.2484    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.4585   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    2.3408   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    3.4488   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    3.0169   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417   -1.4934    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    0.0139    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.0871    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -4.7145    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -4.5182    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -3.6273    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.4259    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -1.1464    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -3.3031   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035   -1.2337   -2.1432 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  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 22  3  1  0
 20  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 26 47  1  0
 27 48  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  -4.620   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       6.668  -5.390   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       5.898  -6.724   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.438  -4.056   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
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    4   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0252462
HETATM    1  C1  UNL     1       6.265   2.442  -1.400  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.710   1.266  -0.888  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.350   1.056  -0.730  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.476   2.078  -1.103  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.112   1.931  -0.971  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.542   0.775  -0.466  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.087   0.651  -0.338  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.545  -0.378   0.117  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.985  -0.462   0.228  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.835   0.538  -0.138  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.229   0.456  -0.030  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.042   1.525  -0.426  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.399   2.673  -0.931  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.787  -0.697   0.473  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.149  -0.876   0.618  1.00  0.00           O  
HETATM   16  C13 UNL     1      -6.873  -0.539   1.774  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.948  -1.719   0.847  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.460  -2.908   1.362  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.649  -3.980   1.759  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.578  -1.623   0.735  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.409  -0.224  -0.103  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.806  -0.092  -0.230  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.567  -1.149   0.163  1.00  0.00           O  
HETATM   24  P1  UNL     1       6.247  -1.164   0.080  1.00  0.00           P  
HETATM   25  O6  UNL     1       6.865  -0.107   0.970  1.00  0.00           O  
HETATM   26  O7  UNL     1       6.856  -2.668   0.630  1.00  0.00           O  
HETATM   27  O8  UNL     1       6.747  -1.019  -1.523  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.955   3.321  -0.814  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.999   2.608  -2.478  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.370   2.358  -1.346  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.898   2.982  -1.496  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.427   2.730  -1.262  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.497   1.520  -0.664  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.027  -1.248   0.444  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.438   1.459  -0.536  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.771   2.341  -1.805  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.091   3.449  -1.253  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.694   3.017  -0.143  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.242  -1.493   2.228  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.796   0.014   1.463  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.316   0.087   2.486  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.217  -4.715   2.366  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.260  -4.518   0.882  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.811  -3.627   2.409  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.913  -2.426   1.029  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.994  -1.146   0.298  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.807  -3.303  -0.143  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.004  -1.234  -2.143  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   21
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   20
CONECT   10   11   35
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   36   37   38
CONECT   14   15   17
CONECT   15   16
CONECT   16   39   40   41
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   42   43   44
CONECT   20   45
CONECT   21   22   22   46
CONECT   22   23
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   47
CONECT   27   48
END

HMDB0252462
     RDKit          3D
Fosbretabulin
 48 49  0  0  0  0  0  0  0  0999 V2000
    6.2653    2.4424   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.2658   -0.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.0563   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    2.0780   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.9313   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.7752   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    0.6509   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.3776    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -0.4622    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.5378   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.4561   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    1.5249   -0.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    2.6730   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -0.6974    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489   -0.8761    0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730   -0.5386    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -1.7186    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -2.9078    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -3.9798    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -1.6229    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -0.2241   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -0.0924   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.1489    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -1.1638    0.0797 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8650   -0.1073    0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -2.6677    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474   -1.0191   -1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551    3.3209   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    2.6076   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    2.3582   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.9817   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.7296   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.5203   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -1.2484    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.4585   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    2.3408   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    3.4488   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    3.0169   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417   -1.4934    2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961    0.0139    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.0871    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -4.7145    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -4.5182    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -3.6273    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.4259    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -1.1464    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068   -3.3031   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035   -1.2337   -2.1432 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  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 22  3  1  0
 20  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 26 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy}phosphonate	HMDB

Chemical Formula

C₁₈H₂₁O₈P

Average Molecular Weight

396.332

Monoisotopic Molecular Weight

396.097404634

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)

InChI Key

WDOGQTQEKVLZIJ-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252462)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.41	ALOGPS
logP	2.72	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.22 m³·mol⁻¹	ChemAxon
Polarizability	39.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	176.815	30932474
DeepCCS	[M-H]-	174.33	30932474
DeepCCS	[M-2H]-	208.748	30932474
DeepCCS	[M+Na]+	184.333	30932474
AllCCS	[M+H]+	193.6	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.7	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fosbretabulin	COC1=CC(C=CC2=CC(OP(O)(O)=O)=C(OC)C=C2)=CC(OC)=C1OC	4850.9	Standard polar	33892256
Fosbretabulin	COC1=CC(C=CC2=CC(OP(O)(O)=O)=C(OC)C=C2)=CC(OC)=C1OC	3076.6	Standard non polar	33892256
Fosbretabulin	COC1=CC(C=CC2=CC(OP(O)(O)=O)=C(OC)C=C2)=CC(OC)=C1OC	3453.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fosbretabulin,1TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O)O[Si](C)(C)C	3205.8	Semi standard non polar	33892256
Fosbretabulin,1TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O)O[Si](C)(C)C	3200.3	Standard non polar	33892256
Fosbretabulin,1TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O)O[Si](C)(C)C	4207.8	Standard polar	33892256
Fosbretabulin,2TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3190.0	Semi standard non polar	33892256
Fosbretabulin,2TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3324.9	Standard non polar	33892256
Fosbretabulin,2TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3760.3	Standard polar	33892256
Fosbretabulin,1TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3472.6	Semi standard non polar	33892256
Fosbretabulin,1TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3406.9	Standard non polar	33892256
Fosbretabulin,1TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4324.7	Standard polar	33892256
Fosbretabulin,2TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3639.7	Semi standard non polar	33892256
Fosbretabulin,2TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3722.5	Standard non polar	33892256
Fosbretabulin,2TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3969.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fosbretabulin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ls-1009000000-13e9860b798800d37ec0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosbretabulin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosbretabulin 10V, Positive-QTOF	splash10-0002-0009000000-cbea547e93793c463658	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosbretabulin 20V, Positive-QTOF	splash10-014s-0159000000-65058524bdaad68370fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosbretabulin 40V, Positive-QTOF	splash10-0zfr-0092000000-dc937f872106047b63f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosbretabulin 10V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosbretabulin 20V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosbretabulin 40V, Negative-QTOF	splash10-004i-9000000000-ff9cf1b61ad437b0dc19	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

328631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fosbretabulin

METLIN ID

Not Available

PubChem Compound

370232

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 Fosbretabulin (HMDB0252462)

MOL for HMDB0252462 (Fosbretabulin)

3D MOL for HMDB0252462 (Fosbretabulin)

3D SDF for HMDB0252462 (Fosbretabulin)

3D-SDF for HMDB0252462 (Fosbretabulin)

PDB for HMDB0252462 (Fosbretabulin)

3D PDB for HMDB0252462 (Fosbretabulin)

SMILES for HMDB0252462 (Fosbretabulin)

INCHI for HMDB0252462 (Fosbretabulin)

Structure for HMDB0252462 (Fosbretabulin)

3D Structure for HMDB0252462 (Fosbretabulin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra