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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:29:11 UTC

Update Date

2021-09-26 22:57:12 UTC

HMDB ID

HMDB0247483

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4,9,10-Perylenetetracarboxylic Diimide

Description

3,4,9,10-Perylenetetracarboxylic Diimide, also known as perylene-3,4:9,10-tetracarboxydiimide or perylimid, belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review a significant number of articles have been published on 3,4,9,10-Perylenetetracarboxylic Diimide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4,9,10-perylenetetracarboxylic diimide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4,9,10-Perylenetetracarboxylic Diimide 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

  Mrv1572004191603562D          

 30 36  0  0  0  0            999 V2000
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
M  END

HMDB0247483
     RDKit          3D
3,4,9,10-Perylenetetracarboxylic Diimide
 40 46  0  0  0  0  0  0  0  0999 V2000
   -5.5302   -2.2909    1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -1.3933    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -0.4109   -0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    0.5423   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    1.4871   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    0.6053   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.6051   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.7198   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    0.7940   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.8964   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.8996   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.9682   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    1.0337   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.0209    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.9303    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -1.9495    1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -2.0387    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -1.1026    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.1847    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -2.1921    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.2411    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -1.3239    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.3168    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -0.2228    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -0.0742    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8580    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -1.7276    1.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668    0.2105    0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    1.0889   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    2.1352   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    2.4513   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    2.3362   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    2.5089   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.6581   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    2.7476   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -2.7174    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.8235    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -2.9660    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -3.0327    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.0881   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 22  2  1  0
 23  6  1  0
 24  9  1  0
 25 10  1  0
 29 13  1  0
 25 14  2  0
 24 19  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 30 40  1  0
M  END

  Mrv1572004191603562D          

 30 36  0  0  0  0            999 V2000
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247483

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(=O)C2=CC=C3C4=CC=C5C(=O)N=C(O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)

> <INCHI_KEY>
KJOLVZJFMDVPGB-UHFFFAOYSA-N

> <FORMULA>
C24H10N2O4

> <MOLECULAR_WEIGHT>
390.354

> <EXACT_MASS>
390.06405681

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
39.427111795722794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,17-dihydroxy-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaene-6,19-dione

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.448760290666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.847588615748285

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.156752701626892

> <JCHEM_PKA_STRONGEST_BASIC>
-1.31774155702885

> <JCHEM_POLAR_SURFACE_AREA>
99.32

> <JCHEM_REFRACTIVITY>
110.32979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,17-dihydroxy-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaene-6,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247483
     RDKit          3D
3,4,9,10-Perylenetetracarboxylic Diimide
 40 46  0  0  0  0  0  0  0  0999 V2000
   -5.5302   -2.2909    1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -1.3933    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -0.4109   -0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    0.5423   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    1.4871   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    0.6053   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.6051   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.7198   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    0.7940   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.8964   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.8996   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.9682   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    1.0337   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.0209    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.9303    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -1.9495    1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -2.0387    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -1.1026    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.1847    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -2.1921    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.2411    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -1.3239    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.3168    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -0.2228    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -0.0742    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8580    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -1.7276    1.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668    0.2105    0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    1.0889   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    2.1352   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    2.4513   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    2.3362   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    2.5089   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.6581   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    2.7476   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -2.7174    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.8235    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -2.9660    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -3.0327    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.0881   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 22  2  1  0
 23  6  1  0
 24  9  1  0
 25 10  1  0
 29 13  1  0
 25 14  2  0
 24 19  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 30 40  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      11.495   1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.415  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.035   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.035  -4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875  -4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.805  -0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.805  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.035  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.345  -0.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.345  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.115  -1.540   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       3.795  -1.540   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      16.115   1.127   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.115  -4.207   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.795   1.127   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.795  -4.207   0.000  0.00  0.00           O+0
CONECT    1    5    9                                                       
CONECT    2    6   10                                                       
CONECT    3    7   11                                                       
CONECT    4    8   12                                                       
CONECT    5    1   13                                                       
CONECT    6    2   15                                                       
CONECT    7    3   14                                                       
CONECT    8    4   16                                                       
CONECT    9    1   10   17                                                  
CONECT   10    2    9   18                                                  
CONECT   11    3   12   17                                                  
CONECT   12    4   11   18                                                  
CONECT   13    5   19   21                                                  
CONECT   14    7   19   22                                                  
CONECT   15    6   20   23                                                  
CONECT   16    8   20   24                                                  
CONECT   17    9   11   19                                                  
CONECT   18   10   12   20                                                  
CONECT   19   13   14   17                                                  
CONECT   20   15   16   18                                                  
CONECT   21   13   25   27                                                  
CONECT   22   14   25   28                                                  
CONECT   23   15   26   29                                                  
CONECT   24   16   26   30                                                  
CONECT   25   21   22                                                       
CONECT   26   23   24                                                       
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   72    0
END

COMPND    HMDB0247483
HETATM    1  O1  UNL     1      -5.530  -2.291   1.211  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.883  -1.393   0.626  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.602  -0.411  -0.100  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.981   0.542  -0.726  1.00  0.00           C  
HETATM    5  O2  UNL     1      -5.719   1.487  -1.427  1.00  0.00           O  
HETATM    6  C3  UNL     1      -3.502   0.605  -0.681  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.833   1.605  -1.336  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.436   1.720  -1.331  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.702   0.794  -0.644  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.678   0.896  -0.632  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.348   1.900  -1.289  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.720   1.968  -1.254  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.467   1.034  -0.560  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.775   0.021   0.103  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.486  -0.930   0.807  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.855  -1.950   1.477  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.469  -2.039   1.456  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.766  -1.103   0.763  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.638  -1.185   0.736  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.297  -2.192   1.397  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.673  -2.241   1.348  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.427  -1.324   0.665  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.744  -0.317   0.006  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.362  -0.223   0.024  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.388  -0.074   0.085  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.951  -0.858   0.845  1.00  0.00           C  
HETATM   27  O3  UNL     1       5.588  -1.728   1.487  1.00  0.00           O  
HETATM   28  N2  UNL     1       5.567   0.210   0.139  1.00  0.00           N  
HETATM   29  C24 UNL     1       4.917   1.089  -0.511  1.00  0.00           C  
HETATM   30  O4  UNL     1       5.525   2.135  -1.202  1.00  0.00           O  
HETATM   31  H1  UNL     1      -5.608   2.451  -1.124  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.410   2.336  -1.879  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.957   2.509  -1.851  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.849   2.658  -1.846  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.272   2.748  -1.763  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.391  -2.717   2.043  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.961  -2.823   1.971  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.831  -2.966   1.963  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.230  -3.033   1.865  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.390   3.088  -0.861  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   31
CONECT    6    7    7   23
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   29
CONECT   14   15   25   25
CONECT   15   16   16   26
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   25
CONECT   19   20   20   24
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   23
CONECT   23   24   24
CONECT   26   27   27   28
CONECT   28   29   29
CONECT   29   30
CONECT   30   40
END

HMDB0247483
     RDKit          3D
3,4,9,10-Perylenetetracarboxylic Diimide
 40 46  0  0  0  0  0  0  0  0999 V2000
   -5.5302   -2.2909    1.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -1.3933    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6024   -0.4109   -0.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    0.5423   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    1.4871   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    0.6053   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.6051   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.7198   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    0.7940   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.8964   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    1.8996   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    1.9682   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    1.0337   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.0209    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.9303    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -1.9495    1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -2.0387    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -1.1026    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.1847    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -2.1921    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -2.2411    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274   -1.3239    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.3168    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -0.2228    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -0.0742    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.8580    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881   -1.7276    1.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668    0.2105    0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    1.0889   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254    2.1352   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    2.4513   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    2.3362   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    2.5089   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.6581   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    2.7476   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -2.7174    2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.8235    1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -2.9660    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -3.0327    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.0881   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 15 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 22  2  1  0
 23  6  1  0
 24  9  1  0
 25 10  1  0
 29 13  1  0
 25 14  2  0
 24 19  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 30 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,9,10-Perylenetetracarboxylic acid diimide	ChEBI
Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone	ChEBI
Perylene-3,4:9,10-tetracarboxydiimide	ChEBI
Perylimid	ChEBI
3,4,9,10-Perylenetetracarboxylate diimide	Generator
Perylenediimide	HMDB

Chemical Formula

C₂₄H₁₀N₂O₄

Average Molecular Weight

390.354

Monoisotopic Molecular Weight

390.06405681

IUPAC Name

8,17-dihydroxy-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaene-6,19-dione

Traditional Name

8,17-dihydroxy-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3(12),4(9),5(25),7,10,13(23),14,16(24),17,20-dodecaene-6,19-dione

CAS Registry Number

Not Available

SMILES

OC1=NC(=O)C2=CC=C3C4=CC=C5C(=O)N=C(O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4

InChI Identifier

InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)

InChI Key

KJOLVZJFMDVPGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Anthracene
Phenanthrene
Isoquinolone
Isoquinoline
Hydroxypyridine
Pyridinone
Pyridine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboximide (CHEBI:52753 )
organic heteropolycyclic compound (CHEBI:52753 )

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	3.39	ALOGPS
logP	3.45	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.32 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	110.33 m³·mol⁻¹	ChemAxon
Polarizability	39.43 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.737	30932474
DeepCCS	[M-H]-	191.341	30932474
DeepCCS	[M-2H]-	224.225	30932474
DeepCCS	[M+Na]+	199.649	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	193.6	32859911
AllCCS	[M+Na-2H]-	192.4	32859911
AllCCS	[M+HCOO]-	191.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,9,10-Perylenetetracarboxylic Diimide	OC1=NC(=O)C2=CC=C3C4=CC=C5C(=O)N=C(O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4	5818.1	Standard polar	33892256
3,4,9,10-Perylenetetracarboxylic Diimide	OC1=NC(=O)C2=CC=C3C4=CC=C5C(=O)N=C(O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4	3981.1	Standard non polar	33892256
3,4,9,10-Perylenetetracarboxylic Diimide	OC1=NC(=O)C2=CC=C3C4=CC=C5C(=O)N=C(O)C6=C5C4=C(C=C6)C4=C3C2=C1C=C4	4459.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0009000000-762adbe47f1d2bb7518a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 3,4,9,10-Perylenetetracarboxylic Diimide 10V, Positive-QTOF	splash10-0006-0009000000-d3670672693e03cecdd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 20V, Positive-QTOF	splash10-0006-0009000000-d3670672693e03cecdd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 40V, Positive-QTOF	splash10-0006-0009000000-d3670672693e03cecdd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 10V, Negative-QTOF	splash10-000i-0009000000-cfe04d2920cb9b33046e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 20V, Negative-QTOF	splash10-000i-0009000000-cfe04d2920cb9b33046e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 40V, Negative-QTOF	splash10-000i-0009000000-cfe04d2920cb9b33046e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 10V, Positive-QTOF	splash10-0006-0009000000-8ccda28ae89705361367	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 20V, Positive-QTOF	splash10-0006-0009000000-8ccda28ae89705361367	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 40V, Positive-QTOF	splash10-0002-0009000000-92156cc31f2095359c5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 10V, Negative-QTOF	splash10-000i-0009000000-4855735d5d1229803f31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 20V, Negative-QTOF	splash10-000i-0009000000-4855735d5d1229803f31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,9,10-Perylenetetracarboxylic Diimide 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59846

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66475

PDB ID

Not Available

ChEBI ID

52753

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,4,9,10-Perylenetetracarboxylic Diimide (HMDB0247483)

MOL for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

3D MOL for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

3D SDF for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

3D-SDF for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

PDB for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

3D PDB for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

SMILES for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

INCHI for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

Structure for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

3D Structure for HMDB0247483 (3,4,9,10-Perylenetetracarboxylic Diimide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra