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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:59:58 UTC

Update Date

2021-09-26 23:12:11 UTC

HMDB ID

HMDB0256504

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phthalocyanine

Description

Phthalocyanine, also known as pigment blue 16 or ftalocianina, belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. Based on a literature review very few articles have been published on Phthalocyanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phthalocyanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phthalocyanine 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


  Mrv1572004191602432D          

 40 48  0  0  0  0            999 V2000
   -2.4835   -3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -2.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    2.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0112   -2.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0047    2.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
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 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  2  0  0  0  0
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 20 19  1  0  0  0  0
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 29 20  1  0  0  0  0
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 31 23  2  0  0  0  0
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 39 31  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
M  END

HMDB0256504
     RDKit          3D
Phthalocyanine
 58 66  0  0  0  0  0  0  0  0999 V2000
    2.1023   -6.2784   -1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -6.6687   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -5.7521   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -4.4134   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -4.0419   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -4.9696   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.5831   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.1874   -0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -3.2277   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -2.9746   -0.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.7484   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.5878   -0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.3321   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    1.6800   -0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    2.5353   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    2.0435   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.9793   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    2.7678   -0.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7132   -0.5127   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7156    0.1531    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -0.3420    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2594    1.8548    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.3752    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    1.4828    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.2490   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.5326   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    6.5589   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5214   -0.2437    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.2426    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.6280    3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.9751    3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -2.4456    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1079   -1.3834    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526    0.1457    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8701    3.3977    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
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  4  5  1  0
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  9 10  2  0
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 32 33  1  0
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 39 40  1  0
  6  1  1  0
 22  7  1  0
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 40 35  1  0
  9  4  1  0
 40 11  2  0
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 38 57  1  0
 39 58  1  0
M  END


  Mrv1572004191602432D          

 40 48  0  0  0  0            999 V2000
   -2.4835   -3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -2.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0313    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8653   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 32  1  0  0  0  0
 37 25  1  0  0  0  0
 37 27  1  0  0  0  0
 38 26  2  0  0  0  0
 38 28  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256504

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C(NC4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)

> <INCHI_KEY>
IEQIEDJGQAUEQZ-UHFFFAOYSA-N

> <FORMULA>
C32H18N8

> <MOLECULAR_WEIGHT>
514.552

> <EXACT_MASS>
514.165442612

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
57.90102503193994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
6.4891629779999995

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.924703281959545

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.516296525037

> <JCHEM_PKA_STRONGEST_BASIC>
2.5165173401713123

> <JCHEM_POLAR_SURFACE_AREA>
108.92

> <JCHEM_REFRACTIVITY>
155.73139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
29H, 31H-phthalocyanine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256504
     RDKit          3D
Phthalocyanine
 58 66  0  0  0  0  0  0  0  0999 V2000
    2.1023   -6.2784   -1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -6.6687   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -5.7521   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -4.4134   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -4.0419   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -4.9696   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.5831   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.1874   -0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -3.2277   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -2.9746   -0.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.7484   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.5878   -0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.3321   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    1.6800   -0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    2.5353   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    2.0435   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.9793   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    2.7678   -0.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.6566   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.4453   -0.9390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.5127   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -1.7708   -0.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.1531    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -0.3420    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    0.5231    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.8548    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.3752    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    1.4828    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.2490   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.5326   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    6.5589   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    6.2319   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    4.9667   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.9504   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -0.2437    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.2426    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.6280    3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.9751    3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -2.4456    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -1.5800    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -7.0092   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -7.7266   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -6.0370   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -4.6124   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -0.4273   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    3.5844   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -1.3834    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526    0.1457    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    2.5452    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    3.3977    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    5.7105   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    7.5824   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    7.0111   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    4.7003   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    1.2863    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -0.2879    3.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -2.6230    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -3.4871    2.0240 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
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 13 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
  6  1  1  0
 22  7  1  0
 28 23  1  0
 34 29  1  0
 40 35  1  0
  9  4  1  0
 40 11  2  0
 34 15  1  0
 28 19  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  6 44  1  0
 12 45  1  0
 18 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 36 55  1  0
 37 56  1  0
 38 57  1  0
 39 58  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      -4.636  -5.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.734  -4.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.711  -5.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.790  -4.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.709   4.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.630   5.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.658   4.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.560   5.802   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.152  -5.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.349  -3.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.220  -5.285   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.379  -3.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.298   3.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.139   5.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.273   3.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.076   5.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.865  -2.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.888  -2.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.727   3.743   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.690   3.900   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.021  -3.826   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -3.837  -0.088   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       3.813   0.033   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.009   3.826   0.000  0.00  0.00           N+0
CONECT    1    2    9                                                       
CONECT    2    1   10                                                       
CONECT    3    4   11                                                       
CONECT    4    3   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7    8   15                                                       
CONECT    8    7   16                                                       
CONECT    9    1   17                                                       
CONECT   10    2   18                                                       
CONECT   11    3   19                                                       
CONECT   12    4   20                                                       
CONECT   13    5   21                                                       
CONECT   14    6   22                                                       
CONECT   15    7   23                                                       
CONECT   16    8   24                                                       
CONECT   17    9   18   25                                                  
CONECT   18   10   17   26                                                  
CONECT   19   11   20   27                                                  
CONECT   20   12   19   29                                                  
CONECT   21   13   22   28                                                  
CONECT   22   14   21   30                                                  
CONECT   23   15   24   31                                                  
CONECT   24   16   23   32                                                  
CONECT   25   17   33   37                                                  
CONECT   26   18   33   38                                                  
CONECT   27   19   34   37                                                  
CONECT   28   21   35   38                                                  
CONECT   29   20   34   39                                                  
CONECT   30   22   35   40                                                  
CONECT   31   23   36   39                                                  
CONECT   32   24   36   40                                                  
CONECT   33   25   26                                                       
CONECT   34   27   29                                                       
CONECT   35   28   30                                                       
CONECT   36   31   32                                                       
CONECT   37   25   27                                                       
CONECT   38   26   28                                                       
CONECT   39   29   31                                                       
CONECT   40   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   96    0
END

COMPND    HMDB0256504
HETATM    1  C1  UNL     1       2.102  -6.278  -1.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.786  -6.669  -1.513  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.159  -5.752  -1.171  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.164  -4.413  -0.992  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.476  -4.042  -1.173  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.438  -4.970  -1.520  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.519  -2.583  -0.921  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.296  -2.187  -0.619  1.00  0.00           N  
HETATM    9  C8  UNL     1      -0.567  -3.228  -0.643  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.853  -2.975  -0.370  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.393  -1.748  -0.064  1.00  0.00           C  
HETATM   12  N3  UNL     1      -2.220  -0.588  -0.708  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.892   0.332  -0.002  1.00  0.00           C  
HETATM   14  N4  UNL     1      -2.974   1.680  -0.231  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.979   2.535  -0.465  1.00  0.00           C  
HETATM   16  N5  UNL     1      -0.727   2.043  -0.457  1.00  0.00           N  
HETATM   17  C12 UNL     1       0.167   2.979  -0.712  1.00  0.00           C  
HETATM   18  N6  UNL     1       1.464   2.768  -0.759  1.00  0.00           N  
HETATM   19  C13 UNL     1       2.169   1.657  -0.468  1.00  0.00           C  
HETATM   20  N7  UNL     1       1.873   0.445  -0.939  1.00  0.00           N  
HETATM   21  C14 UNL     1       2.713  -0.513  -0.554  1.00  0.00           C  
HETATM   22  N8  UNL     1       2.554  -1.771  -0.971  1.00  0.00           N  
HETATM   23  C15 UNL     1       3.716   0.153   0.300  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.826  -0.342   0.972  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.596   0.523   1.697  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.259   1.855   1.748  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.156   2.375   1.087  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.390   1.483   0.358  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.587   4.249  -0.914  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.177   5.533  -1.204  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.078   6.559  -1.346  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.409   6.232  -1.183  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.844   4.967  -0.894  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.931   3.950  -0.755  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.521  -0.244   1.121  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.335   0.243   2.145  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.797  -0.628   3.092  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.476  -1.975   3.054  1.00  0.00           C  
HETATM   39  C31 UNL     1      -3.682  -2.446   2.053  1.00  0.00           C  
HETATM   40  C32 UNL     1      -3.201  -1.580   1.081  1.00  0.00           C  
HETATM   41  H1  UNL     1       2.853  -7.009  -1.963  1.00  0.00           H  
HETATM   42  H2  UNL     1       0.582  -7.727  -1.663  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.185  -6.037  -1.029  1.00  0.00           H  
HETATM   44  H4  UNL     1       3.467  -4.612  -1.651  1.00  0.00           H  
HETATM   45  H5  UNL     1      -1.680  -0.427  -1.658  1.00  0.00           H  
HETATM   46  H6  UNL     1       2.093   3.584  -1.066  1.00  0.00           H  
HETATM   47  H7  UNL     1       5.108  -1.383   0.945  1.00  0.00           H  
HETATM   48  H8  UNL     1       6.453   0.146   2.217  1.00  0.00           H  
HETATM   49  H9  UNL     1       5.853   2.545   2.313  1.00  0.00           H  
HETATM   50  H10 UNL     1       3.870   3.398   1.107  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.884   5.711  -1.318  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.784   7.582  -1.575  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.163   7.011  -1.285  1.00  0.00           H  
HETATM   54  H14 UNL     1      -3.901   4.700  -0.763  1.00  0.00           H  
HETATM   55  H15 UNL     1      -4.569   1.286   2.153  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.430  -0.288   3.901  1.00  0.00           H  
HETATM   57  H17 UNL     1      -4.880  -2.623   3.845  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.434  -3.487   2.024  1.00  0.00           H  
CONECT    1    2    2    6   41
CONECT    2    3   42
CONECT    3    4    4   43
CONECT    4    5    9
CONECT    5    6    6    7
CONECT    6   44
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   40   40
CONECT   12   13   45
CONECT   13   14   35   35
CONECT   14   15   15
CONECT   15   16   34
CONECT   16   17   17
CONECT   17   18   29
CONECT   18   19   46
CONECT   19   20   20   28
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   28
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   29   30   30   34
CONECT   30   31   51
CONECT   31   32   32   52
CONECT   32   33   53
CONECT   33   34   34   54
CONECT   35   36   40
CONECT   36   37   37   55
CONECT   37   38   56
CONECT   38   39   39   57
CONECT   39   40   58
END

HMDB0256504
     RDKit          3D
Phthalocyanine
 58 66  0  0  0  0  0  0  0  0999 V2000
    2.1023   -6.2784   -1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -6.6687   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -5.7521   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -4.4134   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -4.0419   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -4.9696   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.5831   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.1874   -0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -3.2277   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -2.9746   -0.3698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.7484   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.5878   -0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.3321   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    1.6800   -0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    2.5353   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    2.0435   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.9793   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    2.7678   -0.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.6566   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    0.4453   -0.9390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.5127   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -1.7708   -0.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.1531    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -0.3420    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    0.5231    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.8548    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.3752    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    1.4828    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.2490   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    5.5326   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    6.5589   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    6.2319   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436    4.9667   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    3.9504   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -0.2437    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    0.2426    2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.6280    3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -1.9751    3.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -2.4456    2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -1.5800    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -7.0092   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -7.7266   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -6.0370   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -4.6124   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -0.4273   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935    3.5844   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -1.3834    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4526    0.1457    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    2.5452    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    3.3977    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    5.7105   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    7.5824   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    7.0111   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    4.7003   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    1.2863    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -0.2879    3.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797   -2.6230    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -3.4871    2.0240 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
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 13 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
  6  1  1  0
 22  7  1  0
 28 23  1  0
 34 29  1  0
 40 35  1  0
  9  4  1  0
 40 11  2  0
 34 15  1  0
 28 19  1  0
  1 41  1  0
  2 42  1  0
  3 43  1  0
  6 44  1  0
 12 45  1  0
 18 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 33 54  1  0
 36 55  1  0
 37 56  1  0
 38 57  1  0
 39 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
29H,31H-Phthalocyanine	ChEBI
Ftalocianina	ChEBI
Phthalocyanin	ChEBI
Phthalozyanin	ChEBI
Pigment blue 16	ChEBI
Dehydrophthalocyanine	MeSH
Phthalocyanine	MeSH
Trinuclear phthalocyanine H2PC-H2PC-H2PC	MeSH
Dinuclear phthalocyanine H2PC-H2PC	MeSH

Chemical Formula

C₃₂H₁₈N₈

Average Molecular Weight

514.552

Monoisotopic Molecular Weight

514.165442612

IUPAC Name

2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene

Traditional Name

29H, 31H-phthalocyanine

CAS Registry Number

Not Available

SMILES

N1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C(NC4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12

InChI Identifier

InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)

InChI Key

IEQIEDJGQAUEQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Phthalocyanines

Direct Parent

Phthalocyanines

Alternative Parents

Substituents

Phthalocyanine skeleton
Isoindole or derivatives
Isoindole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrapyrrole fundamental parent (CHEBI:34921 )
phthalocyanines (CHEBI:34921 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256504)

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	4.79	ALOGPS
logP	6.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.52	ChemAxon
pKa (Strongest Basic)	2.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	155.73 m³·mol⁻¹	ChemAxon
Polarizability	57.9 Å³	ChemAxon
Number of Rings	9	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-2H]-	257.833	30932474
DeepCCS	[M+Na]+	232.102	30932474
AllCCS	[M+H]+	223.5	32859911
AllCCS	[M+H-H2O]+	221.8	32859911
AllCCS	[M+NH4]+	225.0	32859911
AllCCS	[M+Na]+	225.4	32859911
AllCCS	[M-H]-	174.2	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	170.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phthalocyanine	N1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C(NC4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	6620.9	Standard polar	33892256
Phthalocyanine	N1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C(NC4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	5536.0	Standard non polar	33892256
Phthalocyanine	N1C2=C3C=CC=CC3=C1\N=C1/N=C(/N=C3\N=C(NC4=N\C(=N/2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	6216.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phthalocyanine,1TMS,isomer #1	C[Si](C)(C)N1C2=C3C=CC=CC3=C1N=C1N=C([NH]C3=NC(=NC4=NC(=N2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	6038.2	Semi standard non polar	33892256
Phthalocyanine,1TMS,isomer #1	C[Si](C)(C)N1C2=C3C=CC=CC3=C1N=C1N=C([NH]C3=NC(=NC4=NC(=N2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	5037.0	Standard non polar	33892256
Phthalocyanine,1TMS,isomer #1	C[Si](C)(C)N1C2=C3C=CC=CC3=C1N=C1N=C([NH]C3=NC(=NC4=NC(=N2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	7212.2	Standard polar	33892256
Phthalocyanine,1TMS,isomer #2	C[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)[NH]4)C1=CC=CC=C31)C1=CC=CC=C12	5979.0	Semi standard non polar	33892256
Phthalocyanine,1TMS,isomer #2	C[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)[NH]4)C1=CC=CC=C31)C1=CC=CC=C12	5020.9	Standard non polar	33892256
Phthalocyanine,1TMS,isomer #2	C[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)[NH]4)C1=CC=CC=C31)C1=CC=CC=C12	7169.1	Standard polar	33892256
Phthalocyanine,2TMS,isomer #1	C[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)N4[Si](C)(C)C)C1=CC=CC=C31)C1=CC=CC=C12	5859.2	Semi standard non polar	33892256
Phthalocyanine,2TMS,isomer #1	C[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)N4[Si](C)(C)C)C1=CC=CC=C31)C1=CC=CC=C12	5062.8	Standard non polar	33892256
Phthalocyanine,2TMS,isomer #1	C[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)N4[Si](C)(C)C)C1=CC=CC=C31)C1=CC=CC=C12	6590.0	Standard polar	33892256
Phthalocyanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C3C=CC=CC3=C1N=C1N=C([NH]C3=NC(=NC4=NC(=N2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	6249.0	Semi standard non polar	33892256
Phthalocyanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C3C=CC=CC3=C1N=C1N=C([NH]C3=NC(=NC4=NC(=N2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	5250.6	Standard non polar	33892256
Phthalocyanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=C3C=CC=CC3=C1N=C1N=C([NH]C3=NC(=NC4=NC(=N2)C2=CC=CC=C42)C2=CC=CC=C32)C2=CC=CC=C12	7029.0	Standard polar	33892256
Phthalocyanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)[NH]4)C1=CC=CC=C31)C1=CC=CC=C12	6224.8	Semi standard non polar	33892256
Phthalocyanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)[NH]4)C1=CC=CC=C31)C1=CC=CC=C12	5247.5	Standard non polar	33892256
Phthalocyanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)[NH]4)C1=CC=CC=C31)C1=CC=CC=C12	7006.2	Standard polar	33892256
Phthalocyanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)N4[Si](C)(C)C(C)(C)C)C1=CC=CC=C31)C1=CC=CC=C12	6192.4	Semi standard non polar	33892256
Phthalocyanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)N4[Si](C)(C)C(C)(C)C)C1=CC=CC=C31)C1=CC=CC=C12	5481.8	Standard non polar	33892256
Phthalocyanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=NC(=NC3=NC(=NC4=C5C=CC=CC5=C(N=C5N=C1C1=CC=CC=C51)N4[Si](C)(C)C(C)(C)C)C1=CC=CC=C31)C1=CC=CC=C12	6412.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalocyanine 10V, Positive-QTOF	splash10-014i-0000090000-02d21a099a0ea3d4f4a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalocyanine 20V, Positive-QTOF	splash10-014i-0000090000-02d21a099a0ea3d4f4a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalocyanine 40V, Positive-QTOF	splash10-014i-3000690000-637245b80cb398127d1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalocyanine 10V, Negative-QTOF	splash10-03di-0000090000-2cf51affcb6c012b4fa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalocyanine 20V, Negative-QTOF	splash10-03di-0000090000-2cf51affcb6c012b4fa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phthalocyanine 40V, Negative-QTOF	splash10-03di-0000590000-891ebd5827b241175497	2016-08-03	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

DB12983

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445497

KEGG Compound ID

C14077

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phthalocyanine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34921

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1181191

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 Phthalocyanine (HMDB0256504)

MOL for HMDB0256504 (Phthalocyanine)

3D MOL for HMDB0256504 (Phthalocyanine)

3D SDF for HMDB0256504 (Phthalocyanine)

3D-SDF for HMDB0256504 (Phthalocyanine)

PDB for HMDB0256504 (Phthalocyanine)

3D PDB for HMDB0256504 (Phthalocyanine)

SMILES for HMDB0256504 (Phthalocyanine)

INCHI for HMDB0256504 (Phthalocyanine)

Structure for HMDB0256504 (Phthalocyanine)

3D Structure for HMDB0256504 (Phthalocyanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra