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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:31:31 UTC

Update Date

2021-09-26 23:11:42 UTC

HMDB ID

HMDB0256201

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pegdinetanib

Description

Pegdinetanib belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Pegdinetanib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pegdinetanib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pegdinetanib 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

  Mrv1652309112118312D          

 47 47  0  0  0  0            999 V2000
    0.2824   -7.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7930   -8.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 47  1  0  0  0  0
M  END

HMDB0256201
     RDKit          3D
Pegdinetanib
 93 93  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112118312D          

 47 47  0  0  0  0            999 V2000
    0.2824   -7.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6833   -9.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132  -10.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031  -10.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330  -11.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731  -11.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229  -11.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529  -12.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427  -12.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727  -13.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626  -13.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -9.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -9.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436   -9.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837  -10.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938  -10.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639   -9.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5441  -10.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0842  -11.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8943  -11.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344  -11.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1643  -12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2445  -11.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7846  -12.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5947  -12.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9448  -11.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5462  -10.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635  -11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9194  -12.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1971  -12.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0950  -13.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6664  -12.6536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7368  -13.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4838  -13.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5542  -14.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3013  -14.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8775  -15.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1605  -13.3537    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256201

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N6O13S/c1-42-12-8-31-26(40)45-15-18(16-46-27(41)32-9-13-43-2)44-11-3-4-21(34)29-6-7-30-22(35)5-10-33-23(36)14-20(24(33)37)47-17-19(28)25(38)39/h18-20H,3-17,28H2,1-2H3,(H,29,34)(H,30,35)(H,31,40)(H,32,41)(H,38,39)

> <INCHI_KEY>
PQEJXGNZBLONLG-UHFFFAOYSA-N

> <FORMULA>
C27H46N6O13S

> <MOLECULAR_WEIGHT>
694.75

> <EXACT_MASS>
694.284356739

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
72.14157646942834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[1-(2-{[2-(4-{[1,3-bis({[(2-methoxyethyl)carbamoyl]oxy})propan-2-yl]oxy}butanamido)ethyl]carbamoyl}ethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-5.92970283873318

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907051936493737

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8990186237815658

> <JCHEM_PKA_STRONGEST_BASIC>
8.826562431485902

> <JCHEM_POLAR_SURFACE_AREA>
263.25

> <JCHEM_REFRACTIVITY>
163.87310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[1-(2-{[2-(4-{[1,3-bis({[(2-methoxyethyl)carbamoyl]oxy})propan-2-yl]oxy}butanamido)ethyl]carbamoyl}ethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256201
     RDKit          3D
Pegdinetanib
 93 93  0  0  0  0  0  0  0  0999 V2000
   -1.3726   -6.3697    2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -5.1482    2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -4.4696    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -5.1827    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -4.3381    0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -3.0510   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.6893   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714   -2.1168   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -0.8901   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.2113   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    1.4719   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    1.6371   -0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212    2.6907   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    3.5063   -2.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2801    2.9451   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0520    4.0393   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810    5.3829   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2998    6.3720   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5494    6.4590   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822    0.0098   -0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    0.1899    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.6526    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    2.4301   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    2.0479   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    1.6265   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3093    1.9477   -3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    2.8848   -2.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8858   -0.2709    2.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6763   -2.2583   -0.1384 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6480   -4.0507    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6554   -3.0662    2.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -4.1646    2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466   -4.9521    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -3.3618    3.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.6122   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -0.3919   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7037    1.4001   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    2.3637   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754    2.2601   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1224    3.9948   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3727    5.5488    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4480    6.6852    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3075   -0.3277    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9727    1.9168   -4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.8749   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    3.9208   -3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7158   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    3.8724   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    3.4028    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.1497    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    2.1522    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2329   -2.5768    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263   -1.3601    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -2.7199   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2204   -4.1061   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2132   -2.1353    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   -3.1064    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3831   -2.8731    4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 45 93  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       0.527 -14.218   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.039 -13.927   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.048 -15.091   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.560 -14.800   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.568 -15.965   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.080 -15.674   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.584 -14.218   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.088 -16.838   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.601 -16.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.609 -17.711   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.105 -19.166   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.592 -19.457   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.088 -20.912   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.097 -22.076   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.576 -21.203   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.072 -22.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.560 -22.949   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.056 -24.405   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.543 -24.696   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.121 -17.420   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.129 -18.584   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.641 -18.293   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.650 -19.457   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.162 -19.166   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.666 -17.711   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      18.170 -20.330   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      19.682 -20.039   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.690 -21.203   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      22.203 -20.912   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      23.211 -22.076   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.707 -23.531   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      24.723 -21.785   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.731 -22.949   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      27.244 -22.658   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      27.897 -21.264   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      27.153 -19.916   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      29.425 -21.454   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.716 -22.967   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.368 -23.711   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.177 -25.239   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      31.111 -23.620   0.000  0.00  0.00           S+0
HETATM   42  C   UNK     0      31.242 -25.154   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.637 -25.808   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.768 -27.342   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      34.162 -27.996   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.505 -28.223   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      33.900 -24.927   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

COMPND    HMDB0256201
HETATM    1  C1  UNL     1      -1.373  -6.370   2.606  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.209  -5.148   2.025  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.363  -4.470   1.707  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.259  -5.183   0.730  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.423  -4.338   0.496  1.00  0.00           N  
HETATM    6  C4  UNL     1      -4.210  -3.051  -0.089  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.018  -2.689  -0.412  1.00  0.00           O  
HETATM    8  O3  UNL     1      -5.171  -2.117  -0.355  1.00  0.00           O  
HETATM    9  C5  UNL     1      -5.174  -0.890  -0.865  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.287   0.211  -0.335  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.789   1.472  -1.078  1.00  0.00           C  
HETATM   12  O4  UNL     1      -6.197   1.637  -0.738  1.00  0.00           O  
HETATM   13  C8  UNL     1      -6.921   2.691  -1.225  1.00  0.00           C  
HETATM   14  O5  UNL     1      -6.332   3.506  -2.005  1.00  0.00           O  
HETATM   15  N2  UNL     1      -8.280   2.945  -0.925  1.00  0.00           N  
HETATM   16  C9  UNL     1      -9.052   4.039  -1.423  1.00  0.00           C  
HETATM   17  C10 UNL     1      -8.481   5.383  -1.094  1.00  0.00           C  
HETATM   18  O6  UNL     1      -9.300   6.372  -1.605  1.00  0.00           O  
HETATM   19  C11 UNL     1     -10.549   6.459  -1.067  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.982   0.010  -0.546  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.039   0.190   0.413  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.816   1.653   0.782  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.336   2.430  -0.393  1.00  0.00           C  
HETATM   24  C15 UNL     1      -0.017   2.048  -0.946  1.00  0.00           C  
HETATM   25  O8  UNL     1       0.882   1.627  -0.204  1.00  0.00           O  
HETATM   26  N3  UNL     1       0.162   2.184  -2.333  1.00  0.00           N  
HETATM   27  C16 UNL     1       1.309   1.948  -3.150  1.00  0.00           C  
HETATM   28  C17 UNL     1       2.444   2.885  -2.953  1.00  0.00           C  
HETATM   29  N4  UNL     1       3.138   2.959  -1.743  1.00  0.00           N  
HETATM   30  C18 UNL     1       3.955   1.953  -1.129  1.00  0.00           C  
HETATM   31  O9  UNL     1       4.080   0.864  -1.696  1.00  0.00           O  
HETATM   32  C19 UNL     1       4.610   2.276   0.136  1.00  0.00           C  
HETATM   33  C20 UNL     1       5.898   1.675   0.494  1.00  0.00           C  
HETATM   34  N5  UNL     1       6.049   0.255   0.621  1.00  0.00           N  
HETATM   35  C21 UNL     1       5.760  -0.540   1.792  1.00  0.00           C  
HETATM   36  O10 UNL     1       4.886  -0.271   2.629  1.00  0.00           O  
HETATM   37  C22 UNL     1       6.711  -1.696   1.755  1.00  0.00           C  
HETATM   38  C23 UNL     1       6.998  -1.889   0.329  1.00  0.00           C  
HETATM   39  S1  UNL     1       8.676  -2.258  -0.138  1.00  0.00           S  
HETATM   40  C24 UNL     1       9.310  -3.828   0.353  1.00  0.00           C  
HETATM   41  C25 UNL     1       9.648  -4.051   1.785  1.00  0.00           C  
HETATM   42  N6  UNL     1      10.655  -3.066   2.182  1.00  0.00           N  
HETATM   43  C26 UNL     1       8.531  -4.165   2.718  1.00  0.00           C  
HETATM   44  O11 UNL     1       7.547  -4.952   2.526  1.00  0.00           O  
HETATM   45  O12 UNL     1       8.558  -3.362   3.877  1.00  0.00           O  
HETATM   46  C27 UNL     1       6.586  -0.612  -0.353  1.00  0.00           C  
HETATM   47  O13 UNL     1       6.723  -0.392  -1.605  1.00  0.00           O  
HETATM   48  H1  UNL     1      -0.338  -6.790   2.815  1.00  0.00           H  
HETATM   49  H2  UNL     1      -1.861  -7.146   2.010  1.00  0.00           H  
HETATM   50  H3  UNL     1      -1.835  -6.268   3.624  1.00  0.00           H  
HETATM   51  H4  UNL     1      -2.109  -3.451   1.405  1.00  0.00           H  
HETATM   52  H5  UNL     1      -3.015  -4.331   2.631  1.00  0.00           H  
HETATM   53  H6  UNL     1      -2.710  -5.368  -0.238  1.00  0.00           H  
HETATM   54  H7  UNL     1      -3.526  -6.161   1.160  1.00  0.00           H  
HETATM   55  H8  UNL     1      -5.360  -4.697   0.761  1.00  0.00           H  
HETATM   56  H9  UNL     1      -6.234  -0.456  -0.721  1.00  0.00           H  
HETATM   57  H10 UNL     1      -5.025  -0.891  -2.008  1.00  0.00           H  
HETATM   58  H11 UNL     1      -4.459   0.406   0.766  1.00  0.00           H  
HETATM   59  H12 UNL     1      -4.704   1.400  -2.146  1.00  0.00           H  
HETATM   60  H13 UNL     1      -4.260   2.364  -0.703  1.00  0.00           H  
HETATM   61  H14 UNL     1      -8.775   2.260  -0.272  1.00  0.00           H  
HETATM   62  H15 UNL     1      -9.122   3.995  -2.554  1.00  0.00           H  
HETATM   63  H16 UNL     1     -10.086   3.955  -1.051  1.00  0.00           H  
HETATM   64  H17 UNL     1      -7.463   5.528  -1.551  1.00  0.00           H  
HETATM   65  H18 UNL     1      -8.373   5.549   0.001  1.00  0.00           H  
HETATM   66  H19 UNL     1     -10.448   6.685   0.040  1.00  0.00           H  
HETATM   67  H20 UNL     1     -11.129   7.338  -1.451  1.00  0.00           H  
HETATM   68  H21 UNL     1     -11.203   5.586  -1.183  1.00  0.00           H  
HETATM   69  H22 UNL     1      -1.057  -0.255   0.107  1.00  0.00           H  
HETATM   70  H23 UNL     1      -2.308  -0.328   1.382  1.00  0.00           H  
HETATM   71  H24 UNL     1      -1.113   1.700   1.642  1.00  0.00           H  
HETATM   72  H25 UNL     1      -2.791   2.052   1.112  1.00  0.00           H  
HETATM   73  H26 UNL     1      -2.100   2.499  -1.162  1.00  0.00           H  
HETATM   74  H27 UNL     1      -1.179   3.491  -0.006  1.00  0.00           H  
HETATM   75  H28 UNL     1      -0.706   2.523  -2.916  1.00  0.00           H  
HETATM   76  H29 UNL     1       0.973   1.917  -4.228  1.00  0.00           H  
HETATM   77  H30 UNL     1       1.674   0.875  -2.953  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.033   3.921  -3.234  1.00  0.00           H  
HETATM   79  H32 UNL     1       3.195   2.716  -3.816  1.00  0.00           H  
HETATM   80  H33 UNL     1       3.063   3.872  -1.189  1.00  0.00           H  
HETATM   81  H34 UNL     1       4.770   3.403   0.120  1.00  0.00           H  
HETATM   82  H35 UNL     1       3.897   2.150   1.004  1.00  0.00           H  
HETATM   83  H36 UNL     1       6.221   2.152   1.476  1.00  0.00           H  
HETATM   84  H37 UNL     1       6.693   2.065  -0.245  1.00  0.00           H  
HETATM   85  H38 UNL     1       6.233  -2.577   2.269  1.00  0.00           H  
HETATM   86  H39 UNL     1       7.626  -1.360   2.325  1.00  0.00           H  
HETATM   87  H40 UNL     1       6.300  -2.720  -0.044  1.00  0.00           H  
HETATM   88  H41 UNL     1      10.220  -4.106  -0.274  1.00  0.00           H  
HETATM   89  H42 UNL     1       8.567  -4.640   0.009  1.00  0.00           H  
HETATM   90  H43 UNL     1      10.207  -5.073   1.782  1.00  0.00           H  
HETATM   91  H44 UNL     1      10.213  -2.135   2.213  1.00  0.00           H  
HETATM   92  H45 UNL     1      11.482  -3.106   1.545  1.00  0.00           H  
HETATM   93  H46 UNL     1       9.383  -2.873   4.156  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   56   57
CONECT   10   11   20   58
CONECT   11   12   59   60
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19
CONECT   19   66   67   68
CONECT   20   21
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   25   26
CONECT   26   27   75
CONECT   27   28   76   77
CONECT   28   29   78   79
CONECT   29   30   80
CONECT   30   31   31   32
CONECT   32   33   81   82
CONECT   33   34   83   84
CONECT   34   35   46
CONECT   35   36   36   37
CONECT   37   38   85   86
CONECT   38   39   46   87
CONECT   39   40
CONECT   40   41   88   89
CONECT   41   42   43   90
CONECT   42   91   92
CONECT   43   44   44   45
CONECT   45   93
CONECT   46   47   47
END

HMDB0256201
     RDKit          3D
Pegdinetanib
 93 93  0  0  0  0  0  0  0  0999 V2000
   -1.3726   -6.3697    2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -5.1482    2.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -4.4696    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -5.1827    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -4.3381    0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -3.0510   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.6893   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714   -2.1168   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   -0.8901   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.2113   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    1.4719   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1966    1.6371   -0.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9212    2.6907   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321    3.5063   -2.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2801    2.9451   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0520    4.0393   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810    5.3829   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2998    6.3720   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5494    6.4590   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822    0.0098   -0.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    0.1899    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.6526    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    2.4301   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    2.0479   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820    1.6265   -0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.1836   -2.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    1.9477   -3.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    2.8848   -2.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    2.9589   -1.7432 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    1.9533   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    0.8642   -1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    2.2763    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    1.6749    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    0.2548    0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.5402    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -0.2709    2.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -1.6958    1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -1.8893    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763   -2.2583   -0.1384 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103   -3.8282    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6480   -4.0507    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6554   -3.0662    2.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -4.1646    2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466   -4.9521    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -3.3618    3.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -0.6122   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -0.3919   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -6.7901    2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -7.1463    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -6.2676    3.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -3.4511    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -4.3311    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -5.3683   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   -6.1614    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -4.6975    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -0.4563   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -0.8911   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.4061    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    1.4001   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    2.3637   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754    2.2601   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1224    3.9948   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0858    3.9554   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4630    5.5280   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727    5.5488    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4480    6.6852    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1287    7.3382   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2033    5.5859   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -0.2548    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.3277    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    1.7000    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    2.0522    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    2.4991   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    3.4909   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    2.5227   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    1.9168   -4.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    0.8749   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    3.9208   -3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.7158   -3.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    3.8724   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    3.4028    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.1497    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    2.1522    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932    2.0648   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329   -2.5768    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263   -1.3601    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -2.7199   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2204   -4.1061   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665   -4.6401    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072   -5.0734    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2132   -2.1353    2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   -3.1064    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3831   -2.8731    4.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 37 38  1  0
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 41 42  1  0
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 43 45  1  0
 38 46  1  0
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 46 34  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  9 56  1  0
  9 57  1  0
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 28 79  1  0
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 32 82  1  0
 33 83  1  0
 33 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
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 40 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 45 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-({1-[2-({2-[(4-{[1,3-bis({[(2-methoxyethyl)-C-hydroxycarbonimidoyl]oxy})propan-2-yl]oxy}-1-hydroxybutylidene)amino]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)propanoate	HMDB
2-Amino-3-({1-[2-({2-[(4-{[1,3-bis({[(2-methoxyethyl)-C-hydroxycarbonimidoyl]oxy})propan-2-yl]oxy}-1-hydroxybutylidene)amino]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2,5-dioxopyrrolidin-3-yl}sulphanyl)propanoate	HMDB
2-Amino-3-({1-[2-({2-[(4-{[1,3-bis({[(2-methoxyethyl)-C-hydroxycarbonimidoyl]oxy})propan-2-yl]oxy}-1-hydroxybutylidene)amino]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2,5-dioxopyrrolidin-3-yl}sulphanyl)propanoic acid	HMDB

Chemical Formula

C₂₇H₄₆N₆O₁₃S

Average Molecular Weight

694.75

Monoisotopic Molecular Weight

694.284356739

IUPAC Name

2-amino-3-{[1-(2-{[2-(4-{[1,3-bis({[(2-methoxyethyl)carbamoyl]oxy})propan-2-yl]oxy}butanamido)ethyl]carbamoyl}ethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid

Traditional Name

2-amino-3-{[1-(2-{[2-(4-{[1,3-bis({[(2-methoxyethyl)carbamoyl]oxy})propan-2-yl]oxy}butanamido)ethyl]carbamoyl}ethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(O)=O)C1=O

InChI Identifier

InChI=1S/C27H46N6O13S/c1-42-12-8-31-26(40)45-15-18(16-46-27(41)32-9-13-43-2)44-11-3-4-21(34)29-6-7-30-22(35)5-10-33-23(36)14-20(24(33)37)47-17-19(28)25(38)39/h18-20H,3-17,28H2,1-2H3,(H,29,34)(H,30,35)(H,31,40)(H,32,41)(H,38,39)

InChI Key

PQEJXGNZBLONLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Glycerol ether
Glycerolipid
Carboxylic acid imide, n-substituted
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Amino acid
Lactam
Organoheterocyclic compound
Azacycle
Dialkylthioether
Sulfenyl compound
Thioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Carbonyl group
Amine
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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: HMDB0256201)

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	-2.5	ALOGPS
logP	-5.9	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	263.25 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	163.87 m³·mol⁻¹	ChemAxon
Polarizability	72.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	246.71	30932474
DeepCCS	[M-H]-	244.314	30932474
DeepCCS	[M-2H]-	277.197	30932474
DeepCCS	[M+Na]+	253.17	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pegdinetanib	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(O)=O)C1=O	6194.8	Standard polar	33892256
Pegdinetanib	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(O)=O)C1=O	4502.6	Standard non polar	33892256
Pegdinetanib	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(O)=O)C1=O	5633.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pegdinetanib,2TMS,isomer #1	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=O	5501.5	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #1	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=O	4964.9	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #1	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1=O	8646.0	Standard polar	33892256
Pegdinetanib,2TMS,isomer #10	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	5335.7	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #10	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	4903.8	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #10	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	9472.2	Standard polar	33892256
Pegdinetanib,2TMS,isomer #11	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	5381.1	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #11	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	4908.0	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #11	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	9466.5	Standard polar	33892256
Pegdinetanib,2TMS,isomer #12	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C)[Si](C)(C)C	5416.9	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #12	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C)[Si](C)(C)C	4914.6	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #12	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C)[Si](C)(C)C	9478.2	Standard polar	33892256
Pegdinetanib,2TMS,isomer #2	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O	5346.4	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #2	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O	4847.3	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #2	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O	9324.6	Standard polar	33892256
Pegdinetanib,2TMS,isomer #3	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	5412.0	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #3	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	4877.0	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #3	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	9348.4	Standard polar	33892256
Pegdinetanib,2TMS,isomer #4	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	5464.2	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #4	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	4880.7	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #4	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N)C(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	9343.2	Standard polar	33892256
Pegdinetanib,2TMS,isomer #5	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O	5435.1	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #5	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O	4962.4	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #5	COCCNC(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O	8734.1	Standard polar	33892256
Pegdinetanib,2TMS,isomer #6	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O)[Si](C)(C)C	5494.7	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #6	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O)[Si](C)(C)C	4985.4	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #6	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)N(CCNC(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O)[Si](C)(C)C	8740.0	Standard polar	33892256
Pegdinetanib,2TMS,isomer #7	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O)[Si](C)(C)C	5552.6	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #7	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O)[Si](C)(C)C	4991.6	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #7	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCN(C(=O)CCN1C(=O)CC(SCC(N[Si](C)(C)C)C(=O)O)C1=O)[Si](C)(C)C	8746.1	Standard polar	33892256
Pegdinetanib,2TMS,isomer #8	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=O	5584.0	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #8	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=O	5058.3	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #8	COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=O	8628.0	Standard polar	33892256
Pegdinetanib,2TMS,isomer #9	COCCN(C(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	5299.4	Semi standard non polar	33892256
Pegdinetanib,2TMS,isomer #9	COCCN(C(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	4880.9	Standard non polar	33892256
Pegdinetanib,2TMS,isomer #9	COCCN(C(=O)OCC(COC(=O)N(CCOC)[Si](C)(C)C)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)[Si](C)(C)C	9445.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pegdinetanib GC-MS (TBDMS_1_5) - 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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

64881168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pegdinetanib

METLIN ID

Not Available

PubChem Compound

155885992

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 Pegdinetanib (HMDB0256201)

MOL for HMDB0256201 (Pegdinetanib)

3D MOL for HMDB0256201 (Pegdinetanib)

3D SDF for HMDB0256201 (Pegdinetanib)

3D-SDF for HMDB0256201 (Pegdinetanib)

PDB for HMDB0256201 (Pegdinetanib)

3D PDB for HMDB0256201 (Pegdinetanib)

SMILES for HMDB0256201 (Pegdinetanib)

INCHI for HMDB0256201 (Pegdinetanib)

Structure for HMDB0256201 (Pegdinetanib)

3D Structure for HMDB0256201 (Pegdinetanib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra