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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:05:15 UTC

Update Date

2021-09-26 23:13:27 UTC

HMDB ID

HMDB0257229

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rigosertib

Description

N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rigosertib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rigosertib 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


  Mrv1652309112120052D          

 31 32  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
    2.1434   -4.5375    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
    0.7145   -4.5375    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
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
   -1.4289   -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
   -2.8579   -7.4250    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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   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
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    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
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 10  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 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
M  END

HMDB0257229
     RDKit          3D
Rigosertib
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.3820    4.1567   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    3.6404   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    2.4316    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.8540    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.6738    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    0.1297    2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.8467    3.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.0295    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.2884    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.0647   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -3.5599    0.5527 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3201   -4.0960    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -4.5731   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.1980    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -2.5532    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -3.2594   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -2.5929   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -1.2199   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -0.5842   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3701   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.5087   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.9034   -0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.7142    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    1.5867   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.8661   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.2765    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.1773    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    0.5189   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.0728   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    0.4990   -3.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.7349   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    4.4851   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    3.4699   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    5.0656   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    2.3742    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    0.4060    4.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    0.8990    3.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    1.8995    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -1.6044    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.8483   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -2.5402    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -4.1470    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -4.3318   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -3.1698   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308   -2.0852   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -0.7758   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -2.0348   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.3523   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    1.4020    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    2.7696    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.2795    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.5823    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.0921   -3.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.3746   -3.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    1.5629   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    2.1869   -1.8867 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  2  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31  3  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
 27 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
M  END


  Mrv1652309112120052D          

 31 32  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
    2.1434   -4.5375    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
    0.7145   -4.5375    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
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    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
   -1.4289   -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
   -2.8579   -7.4250    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
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   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
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    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
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 10  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 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
M  END
> <DATABASE_ID>
HMDB0257229

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC(NCC(O)=O)=C(OC)C=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)

> <INCHI_KEY>
OWBFCJROIKNMGD-UHFFFAOYSA-N

> <FORMULA>
C21H25NO8S

> <MOLECULAR_WEIGHT>
451.49

> <EXACT_MASS>
451.130087943

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.31917335079451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methoxy-5-{[2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
-0.2454184767616391

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.612832661422216

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.265219256907287

> <JCHEM_PKA_STRONGEST_BASIC>
5.2351099132934396

> <JCHEM_POLAR_SURFACE_AREA>
120.39000000000003

> <JCHEM_REFRACTIVITY>
116.49889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-methoxy-5-{[2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257229
     RDKit          3D
Rigosertib
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.3820    4.1567   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    3.6404   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    2.4316    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.8540    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.6738    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    0.1297    2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.8467    3.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.0295    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.2884    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.0647   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -3.5599    0.5527 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3201   -4.0960    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -4.5731   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.1980    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -2.5532    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -3.2594   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -2.5929   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -1.2199   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -0.5842   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3701   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.5087   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.9034   -0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.7142    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    1.5867   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.8661   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.2765    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.1773    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    0.5189   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.0728   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    0.4990   -3.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.7349   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    4.4851   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    3.4699   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    5.0656   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    2.3742    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    0.4060    4.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    0.8990    3.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    1.8995    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -1.6044    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.8483   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -2.5402    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -4.1470    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -4.3318   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -3.1698   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308   -2.0852   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -0.7758   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -2.0348   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.3523   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    1.4020    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    2.7696    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.2795    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.5823    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.0921   -3.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.3746   -3.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    1.5629   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    2.1869   -1.8867 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  2  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31  3  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
 27 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  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  -3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       1.334 -11.550   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       2.104 -12.884   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.564 -10.216   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
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   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
CONECT   25   16   26                                                       
CONECT   26   25                                                            
CONECT   27    4   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0257229
HETATM    1  C1  UNL     1      -4.382   4.157  -1.343  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.297   3.640  -0.041  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.641   2.432   0.145  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.511   1.854   1.388  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.877   0.674   1.607  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.775   0.130   2.903  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.353   0.847   3.974  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.308  -0.030   0.544  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.636  -1.288   0.783  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.044  -2.065  -0.092  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.310  -3.560   0.553  1.00  0.00           S  
HETATM   12  O3  UNL     1      -1.320  -4.096   1.532  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.171  -4.573  -0.528  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.154  -3.198   1.409  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.225  -2.553   0.666  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.196  -3.259  -0.037  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.189  -2.593  -0.715  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.277  -1.220  -0.735  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.299  -0.584  -1.435  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.250  -1.370  -2.126  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.315  -0.509  -0.039  1.00  0.00           C  
HETATM   22  N1  UNL     1       3.404   0.903  -0.044  1.00  0.00           N  
HETATM   23  C16 UNL     1       2.409   1.714   0.622  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.083   1.587  -0.008  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.926   0.866  -1.005  1.00  0.00           O  
HETATM   26  O7  UNL     1       0.014   2.276   0.519  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.304  -1.177   0.651  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.419   0.519  -0.713  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.903  -0.073  -1.845  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.026   0.499  -3.110  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.079   1.735  -0.901  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.371   4.485  -1.694  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.838   3.470  -2.073  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.039   5.066  -1.293  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.943   2.374   2.244  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.125   0.406   4.948  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.471   0.899   3.882  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.968   1.900   3.991  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.644  -1.604   1.856  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.987  -1.848  -1.120  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.885  -2.540   2.285  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.514  -4.147   1.893  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.099  -4.332  -0.001  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.931  -3.170  -1.253  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.731  -2.085  -1.398  1.00  0.00           H  
HETATM   46  H15 UNL     1       7.062  -0.776  -2.545  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.767  -2.035  -2.885  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.201   1.352  -0.536  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.301   1.402   1.701  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.756   2.770   0.676  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.035   3.279   0.610  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.562  -0.582   1.198  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.405  -0.092  -3.833  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.083   0.375  -3.436  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.716   1.563  -3.165  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.178   2.187  -1.887  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   35
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   36   37   38
CONECT    8    9   28
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   41   42
CONECT   15   16   16   27
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   21
CONECT   19   20
CONECT   20   45   46   47
CONECT   21   22   27   27
CONECT   22   23   48
CONECT   23   24   49   50
CONECT   24   25   25   26
CONECT   26   51
CONECT   27   52
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   53   54   55
CONECT   31   56
END

HMDB0257229
     RDKit          3D
Rigosertib
 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.3820    4.1567   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    3.6404   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    2.4316    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.8540    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.6738    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    0.1297    2.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.8467    3.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.0295    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.2884    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -2.0647   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -3.5599    0.5527 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3201   -4.0960    1.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -4.5731   -0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -3.1980    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -2.5532    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -3.2594   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -2.5929   -0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -1.2199   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -0.5842   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502   -1.3701   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.5087   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.9034   -0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    1.7142    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    1.5867   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.8661   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.2765    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.1773    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    0.5189   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.0728   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    0.4990   -3.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.7349   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    4.4851   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    3.4699   -2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    5.0656   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    2.3742    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    0.4060    4.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    0.8990    3.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678    1.8995    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -1.6044    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.8483   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -2.5402    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139   -4.1470    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -4.3318   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -3.1698   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308   -2.0852   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -0.7758   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -2.0348   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.3523   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    1.4020    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    2.7696    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.2795    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.5823    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.0921   -3.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.3746   -3.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    1.5629   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    2.1869   -1.8867 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  2  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31  3  1  0
 27 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 26 51  1  0
 27 52  1  0
 30 53  1  0
 30 54  1  0
 30 55  1  0
 31 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[2-Methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]anilino]acetic acid	ChEBI
[2-Methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetic acid	ChEBI
2-[2-Methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]anilino]acetate	Generator
2-[2-Methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulphonylmethyl]anilino]acetate	Generator
2-[2-Methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulphonylmethyl]anilino]acetic acid	Generator
[2-Methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetate	Generator
[2-Methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulphonyl}methyl)anilino]acetate	Generator
[2-Methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulphonyl}methyl)anilino]acetic acid	Generator
N-[2-Methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulphonyl}methyl)phenyl]glycine	Generator

Chemical Formula

C₂₁H₂₅NO₈S

Average Molecular Weight

451.49

Monoisotopic Molecular Weight

451.130087943

IUPAC Name

2-[(2-methoxy-5-{[2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid

Traditional Name

[(2-methoxy-5-{[2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl)amino]acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC(NCC(O)=O)=C(OC)C=C2)C(OC)=C1

InChI Identifier

InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)

InChI Key

OWBFCJROIKNMGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Methoxyaniline
Aminophenyl ether
Styrene
Aniline or substituted anilines
Phenylalkylamine
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Sulfonyl
Sulfone
Amino acid
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Secondary amine
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organopnictogen 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)

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	2.64	ALOGPS
logP	-0.25	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.27	ChemAxon
pKa (Strongest Basic)	5.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.39 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.5 m³·mol⁻¹	ChemAxon
Polarizability	46.32 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]+	203.812	30932474
DeepCCS	[M-H]-	201.455	30932474
DeepCCS	[M-2H]-	234.572	30932474
DeepCCS	[M+Na]+	209.906	30932474
AllCCS	[M+H]+	206.2	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	208.3	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	202.4	32859911
AllCCS	[M+Na-2H]-	203.2	32859911
AllCCS	[M+HCOO]-	204.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rigosertib	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC(NCC(O)=O)=C(OC)C=C2)C(OC)=C1	5863.9	Standard polar	33892256
Rigosertib	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC(NCC(O)=O)=C(OC)C=C2)C(OC)=C1	3717.2	Standard non polar	33892256
Rigosertib	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC(NCC(O)=O)=C(OC)C=C2)C(OC)=C1	4186.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rigosertib,2TMS,isomer #1	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC=C(OC)C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C2)C(OC)=C1	3638.7	Semi standard non polar	33892256
Rigosertib,2TMS,isomer #1	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC=C(OC)C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C2)C(OC)=C1	3695.7	Standard non polar	33892256
Rigosertib,2TMS,isomer #1	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC=C(OC)C(N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C2)C(OC)=C1	4897.7	Standard polar	33892256
Rigosertib,2TBDMS,isomer #1	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC=C(OC)C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C(OC)=C1	4165.7	Semi standard non polar	33892256
Rigosertib,2TBDMS,isomer #1	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC=C(OC)C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C(OC)=C1	4136.7	Standard non polar	33892256
Rigosertib,2TBDMS,isomer #1	COC1=CC(OC)=C(C=CS(=O)(=O)CC2=CC=C(OC)C(N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)C(OC)=C1	4877.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rigosertib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0900100000-589bdaef7152ab740c2f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rigosertib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rigosertib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rigosertib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rigosertib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rigosertib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

57579129

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72336596

PDB ID

Not Available

ChEBI ID

124939

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 Rigosertib (HMDB0257229)

MOL for HMDB0257229 (Rigosertib)

3D MOL for HMDB0257229 (Rigosertib)

3D SDF for HMDB0257229 (Rigosertib)

3D-SDF for HMDB0257229 (Rigosertib)

PDB for HMDB0257229 (Rigosertib)

3D PDB for HMDB0257229 (Rigosertib)

SMILES for HMDB0257229 (Rigosertib)

INCHI for HMDB0257229 (Rigosertib)

Structure for HMDB0257229 (Rigosertib)

3D Structure for HMDB0257229 (Rigosertib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra