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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:30:26 UTC

Update Date

2022-11-23 22:06:01 UTC

HMDB ID

HMDB0251867

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epitumomab cituxetan

Description

Epitumomab cituxetan belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on Epitumomab cituxetan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epitumomab cituxetan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epitumomab cituxetan 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

  Mrv1652309112111302D          

 47 47  0  0  0  0            999 V2000
    1.7605   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8230   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3480    0.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.1138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    4.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 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

HMDB0251867
     RDKit          3D
EPITUMOMAB CITUXETAN
 89 89  0  0  0  0  0  0  0  0999 V2000
   11.7772    2.1622   -2.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753    1.3558   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857    0.3315   -3.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679   -0.5305   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532    0.3222   -2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.5405   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    0.3035   -1.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.2708   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -1.8709   -0.4620 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    0.4999   -0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.0456    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -1.2240   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -1.6329    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -0.8324    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -1.2902    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -1.1820    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    0.2296    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    0.5371    0.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    1.9187    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    2.3760   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663    1.5639   -1.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    2.0985   -2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1481    2.0232   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848    1.5996   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3566    2.4593   -2.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    1.2920   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    0.3132   -3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    0.1551   -4.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505   -0.4474   -3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    0.1017    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    0.7136    2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5465   -1.8933    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  6  7  1  0
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 47 89  1  0
M  END

  Mrv1652309112111302D          

 47 47  0  0  0  0            999 V2000
    1.7605   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9980   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8230   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.1138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    4.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 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>
HMDB0251867

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCNC(=S)NC1=CC=C(CC(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N6O12S/c29-21(27(45)46)3-1-2-8-30-28(47)31-19-6-4-18(5-7-19)11-20(34(16-25(41)42)17-26(43)44)12-32(13-22(35)36)9-10-33(14-23(37)38)15-24(39)40/h4-7,20-21H,1-3,8-17,29H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,30,31,47)

> <INCHI_KEY>
FOIAQXXUVRINCI-UHFFFAOYSA-N

> <FORMULA>
C28H42N6O12S

> <MOLECULAR_WEIGHT>
686.73

> <EXACT_MASS>
686.25814199

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.65747334332917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-{[(4-{2-[bis(carboxymethyl)amino]-3-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propyl}phenyl)carbamothioyl]amino}hexanoic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-5.611766505251166

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4794105472421255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1466210542346138

> <JCHEM_PKA_STRONGEST_BASIC>
9.679643015011338

> <JCHEM_POLAR_SURFACE_AREA>
283.59999999999997

> <JCHEM_REFRACTIVITY>
169.8051

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-{[(4-{2-[bis(carboxymethyl)amino]-3-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propyl}phenyl)carbamothioyl]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251867
     RDKit          3D
EPITUMOMAB CITUXETAN
 89 89  0  0  0  0  0  0  0  0999 V2000
   11.7772    2.1622   -2.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753    1.3558   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857    0.3315   -3.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679   -0.5305   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532    0.3222   -2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.5405   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    0.3035   -1.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.2708   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -1.8709   -0.4620 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    0.4999   -0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.0456    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -1.2240   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -1.6329    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5590   -1.1820    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1326    1.9187    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8861    2.0985   -2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4350    1.5217   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -1.9261   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -2.6641    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       3.286  -2.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.516  -1.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286  -0.055   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.826  -0.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596  -1.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.826  -2.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596  -4.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.826  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286  -5.390   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.516  -6.724   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.976  -6.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.206  -8.057   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334  -8.057   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.104  -9.391   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.644  -9.391   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.414 -10.725   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.414  -8.057   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.104  -6.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.104  -4.056   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.206  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.286  -8.057   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.516  -9.391   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.286 -10.725   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.976  -9.391   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       5.596  -6.724   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.826  -8.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.596  -9.391   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.136  -9.391   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.826 -10.725   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.136  -6.724   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.906  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.446  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.136  -4.056   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       2.516   1.278   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       3.286   2.612   0.000  0.00  0.00           C+0
HETATM   37  S   UNK     0       2.516   3.946   0.000  0.00  0.00           S+0
HETATM   38  N   UNK     0       4.826   2.612   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.596   3.946   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.136   3.946   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.906   5.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.446   5.279   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.216   6.613   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.756   6.613   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.526   7.947   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.526   5.279   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       9.446   7.947   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   10   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    8   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    3   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   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    HMDB0251867
HETATM    1  N1  UNL     1      11.777   2.162  -2.631  1.00  0.00           N  
HETATM    2  C1  UNL     1      10.675   1.356  -2.065  1.00  0.00           C  
HETATM    3  C2  UNL     1      10.286   0.332  -3.083  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.168  -0.530  -2.590  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.953   0.322  -2.283  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.818  -0.540  -1.748  1.00  0.00           C  
HETATM    7  N2  UNL     1       5.696   0.304  -1.453  1.00  0.00           N  
HETATM    8  C6  UNL     1       4.529  -0.271  -0.819  1.00  0.00           C  
HETATM    9  S1  UNL     1       4.588  -1.871  -0.462  1.00  0.00           S  
HETATM   10  N3  UNL     1       3.404   0.500  -0.498  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.216   0.046   0.123  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.745  -1.224  -0.029  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.635  -1.633   0.668  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.063  -0.832   1.538  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.206  -1.290   2.325  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.559  -1.182   1.687  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.849   0.230   1.347  1.00  0.00           C  
HETATM   18  N4  UNL     1      -4.091   0.537   0.722  1.00  0.00           N  
HETATM   19  C14 UNL     1      -4.133   1.919   0.282  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.402   2.376  -0.320  1.00  0.00           C  
HETATM   21  N5  UNL     1      -5.766   1.564  -1.457  1.00  0.00           N  
HETATM   22  C16 UNL     1      -6.886   2.099  -2.173  1.00  0.00           C  
HETATM   23  C17 UNL     1      -8.148   2.023  -1.441  1.00  0.00           C  
HETATM   24  O1  UNL     1      -8.285   1.600  -0.283  1.00  0.00           O  
HETATM   25  O2  UNL     1      -9.357   2.459  -2.066  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.626   1.292  -2.289  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.921   0.313  -3.365  1.00  0.00           C  
HETATM   28  O3  UNL     1      -4.109   0.155  -4.341  1.00  0.00           O  
HETATM   29  O4  UNL     1      -6.050  -0.447  -3.352  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.294   0.102   1.303  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.729   0.714   2.556  1.00  0.00           C  
HETATM   32  O5  UNL     1      -5.123   1.637   3.159  1.00  0.00           O  
HETATM   33  O6  UNL     1      -6.900   0.257   3.145  1.00  0.00           O  
HETATM   34  N6  UNL     1      -3.586  -1.850   2.483  1.00  0.00           N  
HETATM   35  C22 UNL     1      -3.372  -3.289   2.487  1.00  0.00           C  
HETATM   36  C23 UNL     1      -3.670  -3.870   1.154  1.00  0.00           C  
HETATM   37  O7  UNL     1      -4.146  -3.193   0.248  1.00  0.00           O  
HETATM   38  O8  UNL     1      -3.380  -5.231   0.984  1.00  0.00           O  
HETATM   39  C24 UNL     1      -3.468  -1.428   3.879  1.00  0.00           C  
HETATM   40  C25 UNL     1      -4.634  -1.909   4.625  1.00  0.00           C  
HETATM   41  O9  UNL     1      -4.610  -1.727   5.896  1.00  0.00           O  
HETATM   42  O10 UNL     1      -5.758  -2.531   4.149  1.00  0.00           O  
HETATM   43  C26 UNL     1       0.443   0.462   1.668  1.00  0.00           C  
HETATM   44  C27 UNL     1       1.541   0.911   0.997  1.00  0.00           C  
HETATM   45  C28 UNL     1      11.077   0.816  -0.751  1.00  0.00           C  
HETATM   46  O11 UNL     1      10.231   0.184  -0.045  1.00  0.00           O  
HETATM   47  O12 UNL     1      12.358   0.991  -0.288  1.00  0.00           O  
HETATM   48  H1  UNL     1      12.431   2.477  -1.882  1.00  0.00           H  
HETATM   49  H2  UNL     1      11.395   3.012  -3.060  1.00  0.00           H  
HETATM   50  H3  UNL     1       9.846   2.069  -1.929  1.00  0.00           H  
HETATM   51  H4  UNL     1      11.178  -0.298  -3.389  1.00  0.00           H  
HETATM   52  H5  UNL     1      10.022   0.880  -4.023  1.00  0.00           H  
HETATM   53  H6  UNL     1       8.901  -1.257  -3.422  1.00  0.00           H  
HETATM   54  H7  UNL     1       9.500  -1.114  -1.720  1.00  0.00           H  
HETATM   55  H8  UNL     1       7.591   0.766  -3.219  1.00  0.00           H  
HETATM   56  H9  UNL     1       8.148   1.112  -1.554  1.00  0.00           H  
HETATM   57  H10 UNL     1       6.551  -1.282  -2.524  1.00  0.00           H  
HETATM   58  H11 UNL     1       7.138  -1.078  -0.826  1.00  0.00           H  
HETATM   59  H12 UNL     1       5.659   1.317  -1.670  1.00  0.00           H  
HETATM   60  H13 UNL     1       3.435   1.522  -0.741  1.00  0.00           H  
HETATM   61  H14 UNL     1       2.197  -1.926  -0.693  1.00  0.00           H  
HETATM   62  H15 UNL     1       0.277  -2.664   0.525  1.00  0.00           H  
HETATM   63  H16 UNL     1      -1.181  -0.725   3.311  1.00  0.00           H  
HETATM   64  H17 UNL     1      -1.003  -2.353   2.601  1.00  0.00           H  
HETATM   65  H18 UNL     1      -2.495  -1.745   0.715  1.00  0.00           H  
HETATM   66  H19 UNL     1      -2.045   0.546   0.616  1.00  0.00           H  
HETATM   67  H20 UNL     1      -2.642   0.849   2.253  1.00  0.00           H  
HETATM   68  H21 UNL     1      -3.975   2.513   1.239  1.00  0.00           H  
HETATM   69  H22 UNL     1      -3.219   2.119  -0.306  1.00  0.00           H  
HETATM   70  H23 UNL     1      -5.297   3.453  -0.656  1.00  0.00           H  
HETATM   71  H24 UNL     1      -6.257   2.392   0.377  1.00  0.00           H  
HETATM   72  H25 UNL     1      -6.660   3.162  -2.500  1.00  0.00           H  
HETATM   73  H26 UNL     1      -7.047   1.529  -3.128  1.00  0.00           H  
HETATM   74  H27 UNL     1      -9.952   3.101  -1.558  1.00  0.00           H  
HETATM   75  H28 UNL     1      -3.881   0.762  -1.621  1.00  0.00           H  
HETATM   76  H29 UNL     1      -4.132   2.191  -2.690  1.00  0.00           H  
HETATM   77  H30 UNL     1      -6.476  -0.901  -4.144  1.00  0.00           H  
HETATM   78  H31 UNL     1      -6.110   0.352   0.549  1.00  0.00           H  
HETATM   79  H32 UNL     1      -5.371  -0.997   1.382  1.00  0.00           H  
HETATM   80  H33 UNL     1      -6.861   0.080   4.147  1.00  0.00           H  
HETATM   81  H34 UNL     1      -4.160  -3.724   3.166  1.00  0.00           H  
HETATM   82  H35 UNL     1      -2.422  -3.619   2.914  1.00  0.00           H  
HETATM   83  H36 UNL     1      -2.568  -5.483   0.446  1.00  0.00           H  
HETATM   84  H37 UNL     1      -3.428  -0.326   3.944  1.00  0.00           H  
HETATM   85  H38 UNL     1      -2.546  -1.893   4.313  1.00  0.00           H  
HETATM   86  H39 UNL     1      -6.102  -2.348   3.217  1.00  0.00           H  
HETATM   87  H40 UNL     1      -0.069   1.125   2.335  1.00  0.00           H  
HETATM   88  H41 UNL     1       1.932   1.905   1.099  1.00  0.00           H  
HETATM   89  H42 UNL     1      12.679   0.456   0.512  1.00  0.00           H  
CONECT    1    2   48   49
CONECT    2    3   45   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59
CONECT    8    9    9   10
CONECT   10   11   60
CONECT   11   12   12   44
CONECT   12   13   61
CONECT   13   14   14   62
CONECT   14   15   43
CONECT   15   16   63   64
CONECT   16   17   34   65
CONECT   17   18   66   67
CONECT   18   19   30
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   26
CONECT   22   23   72   73
CONECT   23   24   24   25
CONECT   25   74
CONECT   26   27   75   76
CONECT   27   28   28   29
CONECT   29   77
CONECT   30   31   78   79
CONECT   31   32   32   33
CONECT   33   80
CONECT   34   35   39
CONECT   35   36   81   82
CONECT   36   37   37   38
CONECT   38   83
CONECT   39   40   84   85
CONECT   40   41   41   42
CONECT   42   86
CONECT   43   44   44   87
CONECT   44   88
CONECT   45   46   46   47
CONECT   47   89
END

HMDB0251867
     RDKit          3D
EPITUMOMAB CITUXETAN
 89 89  0  0  0  0  0  0  0  0999 V2000
   11.7772    2.1622   -2.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753    1.3558   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857    0.3315   -3.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1679   -0.5305   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532    0.3222   -2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -0.5405   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    0.3035   -1.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -0.2708   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -1.8709   -0.4620 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    0.4999   -0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.0456    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -1.2240   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352   -1.6329    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -0.8324    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -1.2902    2.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -1.1820    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    0.2296    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    0.5371    0.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326    1.9187    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    2.3760   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663    1.5639   -1.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8861    2.0985   -2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1481    2.0232   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848    1.5996   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3566    2.4593   -2.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262    1.2920   -2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    0.3132   -3.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    0.1551   -4.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0505   -0.4474   -3.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    0.1017    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    0.7136    2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    1.6371    3.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000    0.2567    3.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -1.8499    2.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -3.2893    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -3.8701    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -3.1931    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -5.2308    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.4280    3.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343   -1.9086    4.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105   -1.7271    5.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7580   -2.5311    4.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    0.4624    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    0.9114    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0772    0.8156   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310    0.1836   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3578    0.9910   -0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312    2.4773   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3954    3.0125   -3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    2.0692   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1777   -0.2983   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    0.8802   -4.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -1.2575   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998   -1.1142   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5910    0.7658   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478    1.1124   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513   -1.2820   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377   -1.0776   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    1.3166   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    1.5217   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -1.9261   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -2.6641    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -0.7251    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -2.3526    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -1.7451    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.5462    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    0.8494    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750    2.5129    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    2.1186   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974    3.4531   -0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2567    2.3921    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599    3.1621   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465    1.5286   -3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9519    3.1006   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.7622   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    2.1906   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761   -0.9008   -4.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104    0.3524    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709   -0.9970    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613    0.0799    4.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601   -3.7242    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -3.6188    2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -5.4826    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -0.3259    3.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -1.8933    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015   -2.3483    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    1.1254    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.9052    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6790    0.4561    0.5118 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 18 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 16 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 34 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 14 43  1  0
 43 44  2  0
  2 45  1  0
 45 46  2  0
 45 47  1  0
 44 11  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 22 72  1  0
 22 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
 47 89  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂N₆O₁₂S

Average Molecular Weight

686.73

Monoisotopic Molecular Weight

686.25814199

IUPAC Name

2-amino-6-{[(4-{2-[bis(carboxymethyl)amino]-3-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propyl}phenyl)carbamothioyl]amino}hexanoic acid

Traditional Name

2-amino-6-{[(4-{2-[bis(carboxymethyl)amino]-3-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propyl}phenyl)carbamothioyl]amino}hexanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCCCNC(=S)NC1=CC=C(CC(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C28H42N6O12S/c29-21(27(45)46)3-1-2-8-30-28(47)31-19-6-4-18(5-7-19)11-20(34(16-25(41)42)17-26(43)44)12-32(13-22(35)36)9-10-33(14-23(37)38)15-24(39)40/h4-7,20-21H,1-3,8-17,29H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,30,31,47)

InChI Key

FOIAQXXUVRINCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
N-phenylthiourea
Amphetamine or derivatives
Alpha-amino acid or derivatives
Alpha-amino acid
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Amino acid
Tertiary aliphatic amine
Thiourea
Tertiary amine
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-1.2	ALOGPS
logP	-5.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.15	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	283.6 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	169.81 m³·mol⁻¹	ChemAxon
Polarizability	68.66 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]+	232.531	30932474
DeepCCS	[M-H]-	230.206	30932474
DeepCCS	[M-2H]-	263.438	30932474
DeepCCS	[M+Na]+	238.734	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
EPITUMOMAB CITUXETAN	NC(CCCCNC(=S)NC1=CC=C(CC(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1)C(O)=O	6316.1	Standard polar	33892256
EPITUMOMAB CITUXETAN	NC(CCCCNC(=S)NC1=CC=C(CC(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1)C(O)=O	3853.5	Standard non polar	33892256
EPITUMOMAB CITUXETAN	NC(CCCCNC(=S)NC1=CC=C(CC(CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)C=C1)C(O)=O	6145.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
EPITUMOMAB CITUXETAN,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(CC1=CC=C(NC(=S)NCCCCC(N)C(=O)O)C=C1)N(CC(=O)O)CC(=O)O)CC(=O)O[Si](C)(C)C	5775.8	Semi standard non polar	33892256
EPITUMOMAB CITUXETAN,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(CC1=CC=C(NC(=S)NCCCCC(N)C(=O)O)C=C1)N(CC(=O)O)CC(=O)O)CC(=O)O[Si](C)(C)C	4716.6	Standard non polar	33892256
EPITUMOMAB CITUXETAN,2TMS,isomer #4	C[Si](C)(C)OC(=O)CN(CCN(CC(=O)O)CC(CC1=CC=C(NC(=S)NCCCCC(N)C(=O)O)C=C1)N(CC(=O)O)CC(=O)O)CC(=O)O[Si](C)(C)C	10189.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitumomab cituxetan GC-MS (TMS_2_19) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitumomab cituxetan 10V, Positive-QTOF	splash10-00kr-0000009000-d5ec54690b5ef80ef0ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitumomab cituxetan 20V, Positive-QTOF	splash10-00r6-0000149000-a08cdea76db8f0d8bb2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitumomab cituxetan 40V, Positive-QTOF	splash10-08gi-1800920000-d1f452c3ab57218c3281	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitumomab cituxetan 10V, Negative-QTOF	splash10-0ue9-0000009000-496a5c520db815a51206	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitumomab cituxetan 20V, Negative-QTOF	splash10-06e9-2200359000-63dc767c3c5ccac5d8f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitumomab cituxetan 40V, Negative-QTOF	splash10-0a59-9301652000-2da37a6d59da186b623e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

64881175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155886200

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 Epitumomab cituxetan (HMDB0251867)

MOL for HMDB0251867 (Epitumomab cituxetan)

3D MOL for HMDB0251867 (Epitumomab cituxetan)

3D SDF for HMDB0251867 (Epitumomab cituxetan)

3D-SDF for HMDB0251867 (Epitumomab cituxetan)

PDB for HMDB0251867 (Epitumomab cituxetan)

3D PDB for HMDB0251867 (Epitumomab cituxetan)

SMILES for HMDB0251867 (Epitumomab cituxetan)

INCHI for HMDB0251867 (Epitumomab cituxetan)

Structure for HMDB0251867 (Epitumomab cituxetan)

3D Structure for HMDB0251867 (Epitumomab cituxetan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra