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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 21:58:16 UTC

Update Date

2021-09-26 22:49:00 UTC

HMDB ID

HMDB0242598

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3Z)-Phycocyanobilin

Description

(2R,3Z)-Phycocyanobilin belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative. Based on a literature review very few articles have been published on (2R,3Z)-Phycocyanobilin. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3z)-phycocyanobilin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3Z)-Phycocyanobilin 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

  Mrv1652309022100082D          

 43 46  0  0  0  0            999 V2000
    1.2927   -4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -4.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -5.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -6.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -6.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -6.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -6.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -5.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -8.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -8.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -9.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -9.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011  -10.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857  -10.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406  -11.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656  -11.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206  -10.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531  -10.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052  -10.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183  -11.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252  -10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608  -10.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813  -10.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377  -11.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857  -12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0320  -11.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1557  -12.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913  -12.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063  -13.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858  -13.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9614   -9.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -9.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -9.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -9.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676  -10.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -7.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  5  1  4  0  0  0
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 25 29  1  0  0  0  0
 17 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 13 36  1  0  0  0  0
 10 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  0  0  0  0
  4 43  1  0  0  0  0
M  END

HMDB0242598
     RDKit          3D
(2R,3Z)-Phycocyanobilin
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.9663    1.9020    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    3.0508    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    3.0198   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.8572   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    0.5965   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.4730   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -0.7231    0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -1.8107    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -2.4478    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.9258    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.7948    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.5019    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.5490   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3359    0.5647    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380    1.3810   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6364    2.2973   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9431   -1.5123    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7925   -3.4519    3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -3.0195    3.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6887   -3.4522   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -4.7418   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -5.8669   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -5.6406   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -7.1543   -1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -1.4556   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.5721   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    2.3711    0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    3.8018    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    4.5031    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5185    5.4948   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874    1.1747    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    1.3531   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5934   -3.3652    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5403    3.1852   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8132    4.4096    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    2.8976   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0559    4.2416   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -2.6657    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -0.9577    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0854   -3.4148   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5391   -0.5939   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3116    5.7480   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    6.3004   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
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  8 31  2  0
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 38 74  1  0
 38 75  1  0
 38 76  1  0
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 42 78  1  0
 43 79  1  0
 43 80  1  0
 43 81  1  0
M  END

  Mrv1652309022100082D          

 43 46  0  0  0  0            999 V2000
    1.2927   -4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -4.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -5.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -6.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -6.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -6.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -6.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -5.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -7.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -8.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -8.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -9.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -9.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011  -10.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857  -10.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406  -11.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656  -11.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206  -10.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531  -10.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052  -10.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183  -11.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252  -10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608  -10.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813  -10.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377  -11.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857  -12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9572  -12.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320  -11.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582  -11.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505  -12.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557  -12.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913  -12.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063  -13.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858  -13.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419  -14.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -9.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -9.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -9.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -9.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -9.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676  -10.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -7.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -5.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  5  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
 17 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 13 36  1  0  0  0  0
 10 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  0  0  0  0
  4 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242598

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)C(C=C2NC(=CC3=C(CCC(O)=O)C(C)=C(N3)C=C3NC(=O)C(C)C3=CC)C(CCC(O)=O)=C2C)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)

> <INCHI_KEY>
NNMALANKTSRILL-UHFFFAOYSA-N

> <FORMULA>
C33H38N4O6

> <MOLECULAR_WEIGHT>
586.689

> <EXACT_MASS>
586.27913496

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.0349041220907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.5630411776666677

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5526408092555695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9472109757222404

> <JCHEM_PKA_STRONGEST_BASIC>
0.5627883994170535

> <JCHEM_POLAR_SURFACE_AREA>
160.95

> <JCHEM_REFRACTIVITY>
169.30760000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242598
     RDKit          3D
(2R,3Z)-Phycocyanobilin
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.9663    1.9020    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    3.0508    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    3.0198   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.8572   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    0.5965   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.4730   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -0.7231    0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -1.8107    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -2.4478    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.9258    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.7948    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.5019    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.5490   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0492   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    0.5647    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380    1.3810   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595    1.2204    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.4887   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034    3.6325   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3799    4.4376   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    2.2973   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    3.1951   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -1.5123    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.7193    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -2.4221    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -3.6133    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -3.4519    3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -3.0195    3.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -3.8051    4.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.6774    4.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -2.2687   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -3.4522   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -4.7418   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -5.8669   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -5.6406   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -7.1543   -1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -1.4556   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.5721   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    2.3711    0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    3.8018    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    4.5031    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    4.1839   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    5.4948   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874    1.1747    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    1.3531   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    2.2396    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048    4.0322   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    0.2687   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -0.1568    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -3.3652    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -0.1957   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    1.2019   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403    3.1852   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    4.2100   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3911    4.0105   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393    5.4859   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132    4.4096    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    2.8976   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    3.1025   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559    4.2416   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -2.6657    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -0.9577    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -1.9619    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -4.4390    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -4.1220    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -4.4729    4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -2.8359    4.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -1.1064    4.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -3.4525   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -3.4148   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -4.7840   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -4.8018   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -7.3348   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -2.2900   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -1.8731   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -0.5939   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    1.8747    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.1117   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.4302    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116    5.7480   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    6.3004   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  8 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 37  6  2  0
 25 10  1  0
 21 14  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 13 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 42 78  1  0
 43 79  1  0
 43 80  1  0
 43 81  1  0
M  END

HEADER    PROTEIN                                 02-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-21         0                                  
HETATM    1  C   UNK     0       2.413  -8.251   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.747  -9.021   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.747 -10.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.993 -11.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.517 -12.931   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.977 -12.931   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.501 -11.466   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.036 -10.990   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.422 -14.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.796 -15.584   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.289 -15.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.128 -17.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.535 -18.062   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.855 -19.568   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.320 -20.044   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.796 -21.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.336 -21.509   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.812 -20.044   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.566 -19.139   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.276 -19.568   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.421 -20.599   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.927 -20.278   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.553 -18.872   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.085 -18.711   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.697 -21.612   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.667 -22.757   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.987 -24.263   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      11.260 -22.130   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      15.229 -21.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.241 -22.755   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.891 -22.755   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.517 -24.161   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.612 -25.407   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.080 -25.246   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.238 -26.814   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       5.566 -16.917   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.795 -18.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.461 -17.435   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.873 -18.205   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.206 -17.435   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.873 -19.745   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.145 -14.873   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.457 -10.990   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
CONECT   29   25                                                            
CONECT   30   17                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   13   10                                                       
CONECT   37   12   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   11                                                            
CONECT   43    4                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0242598
HETATM    1  C1  UNL     1       6.966   1.902   0.363  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.115   3.051   0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.832   3.020  -0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.957   1.857  -0.184  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.243   0.596  -0.431  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.248  -0.473  -0.368  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.285  -0.723   0.528  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.573  -1.811   0.190  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.446  -2.448   0.852  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.789  -1.926   0.798  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.076  -0.795   0.139  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.404  -0.502   0.220  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.914   0.549  -0.341  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.258   1.049  -0.389  1.00  0.00           C  
HETATM   15  N3  UNL     1      -5.336   0.565   0.125  1.00  0.00           N  
HETATM   16  C13 UNL     1      -6.438   1.381  -0.168  1.00  0.00           C  
HETATM   17  O1  UNL     1      -7.660   1.220   0.172  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.934   2.489  -0.958  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.703   3.632  -1.524  1.00  0.00           C  
HETATM   20  C16 UNL     1      -7.380   4.438  -0.445  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.636   2.297  -1.093  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.689   3.195  -1.836  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.943  -1.512   0.968  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.335  -1.719   1.385  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.935  -2.422   1.343  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.087  -3.613   2.173  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.793  -3.452   3.623  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.452  -3.020   3.984  1.00  0.00           C  
HETATM   29  O2  UNL     1       0.541  -3.805   4.090  1.00  0.00           O  
HETATM   30  O3  UNL     1      -0.207  -1.677   4.234  1.00  0.00           O  
HETATM   31  C25 UNL     1       2.124  -2.269  -0.990  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.689  -3.452  -1.773  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.161  -4.742  -1.147  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.688  -5.867  -1.986  1.00  0.00           C  
HETATM   35  O4  UNL     1       1.017  -5.641  -3.006  1.00  0.00           O  
HETATM   36  O5  UNL     1       2.042  -7.154  -1.559  1.00  0.00           O  
HETATM   37  C29 UNL     1       3.173  -1.456  -1.366  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.047  -1.572  -2.563  1.00  0.00           C  
HETATM   39  N4  UNL     1       2.645   2.371   0.129  1.00  0.00           N  
HETATM   40  C31 UNL     1       2.731   3.802   0.289  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.960   4.503   0.957  1.00  0.00           O  
HETATM   42  C32 UNL     1       3.932   4.184  -0.524  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.519   5.495  -0.124  1.00  0.00           C  
HETATM   44  H1  UNL     1       6.487   1.175   1.071  1.00  0.00           H  
HETATM   45  H2  UNL     1       7.325   1.353  -0.516  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.884   2.240   0.943  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.605   4.032  -0.040  1.00  0.00           H  
HETATM   48  H5  UNL     1       5.246   0.269  -0.706  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.110  -0.157   1.381  1.00  0.00           H  
HETATM   50  H7  UNL     1       0.593  -3.365   1.390  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.387  -0.196  -0.378  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.183   1.202  -0.899  1.00  0.00           H  
HETATM   53  H10 UNL     1      -7.540   3.185  -2.140  1.00  0.00           H  
HETATM   54  H11 UNL     1      -6.049   4.210  -2.175  1.00  0.00           H  
HETATM   55  H12 UNL     1      -8.391   4.010  -0.187  1.00  0.00           H  
HETATM   56  H13 UNL     1      -7.539   5.486  -0.794  1.00  0.00           H  
HETATM   57  H14 UNL     1      -6.813   4.410   0.515  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.598   2.898  -2.902  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.675   3.102  -1.387  1.00  0.00           H  
HETATM   60  H17 UNL     1      -4.056   4.242  -1.801  1.00  0.00           H  
HETATM   61  H18 UNL     1      -4.413  -2.666   2.034  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.722  -0.958   2.106  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.041  -1.962   0.567  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.377  -4.439   1.818  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.081  -4.122   2.095  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.936  -4.473   4.093  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.590  -2.836   4.133  1.00  0.00           H  
HETATM   68  H25 UNL     1      -0.775  -1.106   4.852  1.00  0.00           H  
HETATM   69  H26 UNL     1       0.576  -3.453  -1.888  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.085  -3.415  -2.808  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.274  -4.784  -1.167  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.769  -4.802  -0.110  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.938  -7.335  -0.569  1.00  0.00           H  
HETATM   74  H31 UNL     1       4.879  -2.290  -2.346  1.00  0.00           H  
HETATM   75  H32 UNL     1       3.473  -1.873  -3.463  1.00  0.00           H  
HETATM   76  H33 UNL     1       4.539  -0.594  -2.773  1.00  0.00           H  
HETATM   77  H34 UNL     1       1.740   1.875   0.237  1.00  0.00           H  
HETATM   78  H35 UNL     1       3.640   4.112  -1.577  1.00  0.00           H  
HETATM   79  H36 UNL     1       4.965   5.430   0.872  1.00  0.00           H  
HETATM   80  H37 UNL     1       5.312   5.748  -0.874  1.00  0.00           H  
HETATM   81  H38 UNL     1       3.765   6.300  -0.213  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   47
CONECT    3    4   42
CONECT    4    5    5   39
CONECT    5    6   48
CONECT    6    7   37   37
CONECT    7    8   49
CONECT    8    9   31   31
CONECT    9   10   10   50
CONECT   10   11   25
CONECT   11   12   51
CONECT   12   13   13   23
CONECT   13   14   52
CONECT   14   15   15   21
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   21   21
CONECT   19   20   53   54
CONECT   20   55   56   57
CONECT   21   22
CONECT   22   58   59   60
CONECT   23   24   25   25
CONECT   24   61   62   63
CONECT   25   26
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29   29   30
CONECT   30   68
CONECT   31   32   37
CONECT   32   33   69   70
CONECT   33   34   71   72
CONECT   34   35   35   36
CONECT   36   73
CONECT   37   38
CONECT   38   74   75   76
CONECT   39   40   77
CONECT   40   41   41   42
CONECT   42   43   78
CONECT   43   79   80   81
END

HMDB0242598
     RDKit          3D
(2R,3Z)-Phycocyanobilin
 81 84  0  0  0  0  0  0  0  0999 V2000
    6.9663    1.9020    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    3.0508    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    3.0198   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.8572   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    0.5965   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -0.4730   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852   -0.7231    0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -1.8107    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -2.4478    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -1.9258    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.7948    0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.5019    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.5490   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0492   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    0.5647    0.1251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380    1.3810   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595    1.2204    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.4887   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034    3.6325   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3799    4.4376   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    2.2973   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    3.1951   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -1.5123    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.7193    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -2.4221    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -3.6133    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -3.4519    3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -3.0195    3.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -3.8051    4.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.6774    4.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -2.2687   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -3.4522   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -4.7418   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -5.8669   -1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172   -5.6406   -3.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -7.1543   -1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -1.4556   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.5721   -2.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    2.3711    0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    3.8018    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    4.5031    0.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    4.1839   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    5.4948   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874    1.1747    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    1.3531   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8842    2.2396    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048    4.0322   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    0.2687   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -0.1568    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -3.3652    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -0.1957   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    1.2019   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403    3.1852   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0493    4.2100   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3911    4.0105   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393    5.4859   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132    4.4096    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    2.8976   -2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    3.1025   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559    4.2416   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -2.6657    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219   -0.9577    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -1.9619    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -4.4390    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -4.1220    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -4.4729    4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -2.8359    4.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -1.1064    4.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -3.4525   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -3.4148   -2.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -4.7840   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -4.8018   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -7.3348   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787   -2.2900   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -1.8731   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391   -0.5939   -2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    1.8747    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.1117   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.4302    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116    5.7480   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    6.3004   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  8 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42  3  1  0
 37  6  2  0
 25 10  1  0
 21 14  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  7 49  1  0
  9 50  1  0
 11 51  1  0
 13 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 39 77  1  0
 42 78  1  0
 43 79  1  0
 43 80  1  0
 43 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-{[3-(2-carboxyethyl)-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-3-yl)propanoate	HMDB
3Z-Phycocyanobilin	HMDB
3(e)-Phycocyanobilin	HMDB

Chemical Formula

C₃₃H₃₈N₄O₆

Average Molecular Weight

586.689

Monoisotopic Molecular Weight

586.27913496

IUPAC Name

3-(2-{[3-(2-carboxyethyl)-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(3-ethyl-4-methyl-2-oxo-2H-pyrrol-5-yl)methylidene]-4-methyl-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid

Traditional Name

3-(2-{[3-(2-carboxyethyl)-5-[(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene}-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methyl-1H-pyrrol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C(C=C2NC(=CC3=C(CCC(O)=O)C(C)=C(N3)C=C3NC(=O)C(C)C3=CC)C(CCC(O)=O)=C2C)=NC1=O

InChI Identifier

InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)

InChI Key

NNMALANKTSRILL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Bilirubins

Direct Parent

Bilirubins

Alternative Parents

Substituents

Bilirubin skeleton
Dipyrrin
Dicarboxylic acid or derivatives
Pyrrolidone
2-pyrrolidone
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Lactam
N-acylimine
Carboxamide group
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.85	ALOGPS
logP	3.56	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	0.56	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	160.95 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.31 m³·mol⁻¹	ChemAxon
Polarizability	66.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	236.837	30932474
DeepCCS	[M-H]-	234.72	30932474
DeepCCS	[M-2H]-	267.96	30932474
DeepCCS	[M+Na]+	242.578	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,3Z)-Phycocyanobilin,1TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)NC(=O)C1C	5229.4	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)NC(=O)C1C	4712.6	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)NC(=O)C1C	7583.5	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)NC(=O)C1C	5242.3	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)NC(=O)C1C	4710.3	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)NC(=O)C1C	7588.6	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	5290.4	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	4677.7	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	7742.9	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)NC(=O)C1C	5319.9	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)NC(=O)C1C	4824.0	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)NC(=O)C1C	7623.3	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C)C(=O)C1C	5155.3	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C)C(=O)C1C	4570.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C)C(=O)C1C	7192.2	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)NC(=O)C1C	5092.1	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)NC(=O)C1C	4690.1	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)NC(=O)C1C	7253.9	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	5103.7	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4666.7	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	6841.0	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)NC(=O)C1C	5161.2	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)NC(=O)C1C	4796.7	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)NC(=O)C1C	7253.0	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	5137.7	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	4667.5	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	7356.1	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C)C(=O)C1C	5016.8	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C)C(=O)C1C	4567.1	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C)C(=O)C1C	6797.3	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	5172.9	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	4795.3	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	7264.4	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	5155.7	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	4666.6	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	7355.4	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	5030.0	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4565.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	6800.9	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	5248.5	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	4784.4	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	7385.6	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	5078.9	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4534.5	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	6918.8	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	5043.7	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	4745.5	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	6925.2	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	5042.8	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4623.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	6565.5	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	5011.3	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	4625.9	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)NC(=O)C1C	7000.1	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4902.0	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4545.8	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	6445.1	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	5095.0	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	4736.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	7009.2	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4968.1	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4636.3	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	6461.5	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4947.6	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4521.5	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	6520.1	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	5097.2	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	4735.7	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	7015.2	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4976.9	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4635.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	6470.8	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4956.3	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4521.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,3TMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	6517.7	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	4968.3	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	4688.0	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC(=O)C1C	6692.0	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4861.6	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4612.8	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	6140.6	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4840.6	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	4508.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C(=O)C1C	6178.0	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4916.8	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4600.7	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	6217.4	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4920.3	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	4600.1	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,4TMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C(=O)C1C	6220.3	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)NC(=O)C1C	5395.6	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)NC(=O)C1C	4884.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)NC(=O)C1C	7499.2	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	5412.6	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	4881.5	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	7503.1	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	5387.6	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	4869.9	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	7583.7	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	5424.4	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	4989.9	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	7512.8	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	5335.2	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	4745.5	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,1TBDMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	7068.4	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	5424.3	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	5012.6	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #1	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	7130.8	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1C	5389.6	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1C	4978.2	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #10	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)C1C	6670.0	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	5437.8	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	5105.3	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #2	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	7121.2	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	5401.8	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	4992.8	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #3	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	7176.3	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	5346.3	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	4885.4	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #4	CC=C1C(=CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	6653.8	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	5445.8	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	5104.3	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #5	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	7130.6	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	5419.1	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	4992.8	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #6	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC(=O)C1C	7174.6	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	5360.8	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	4884.0	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #7	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3[NH]C(=CC4=NC(=O)C(CC)=C4C)C(C)=C3CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	6656.9	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	5476.7	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	5103.8	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #8	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC(=O)C1C	7171.3	Standard polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	5357.1	Semi standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	4865.4	Standard non polar	33892256
(2R,3Z)-Phycocyanobilin,2TBDMS,isomer #9	CC=C1C(=CC2=C(C)C(CCC(=O)O)=C(C=C3C(CCC(=O)O)=C(C)C(=CC4=NC(=O)C(CC)=C4C)N3[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C(=O)C1C	6701.0	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 - (2R,3Z)-Phycocyanobilin 10V, Positive-QTOF	splash10-014r-0000090000-990762fdf7de7d578a4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3Z)-Phycocyanobilin 20V, Positive-QTOF	splash10-00mx-0000390000-048c3e246a23fe2a69c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3Z)-Phycocyanobilin 40V, Positive-QTOF	splash10-002f-2100790000-059fbc6ba9fc816b0cd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3Z)-Phycocyanobilin 10V, Negative-QTOF	splash10-000i-0000090000-e00c8c189af9f797c799	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3Z)-Phycocyanobilin 20V, Negative-QTOF	splash10-000i-0010290000-31899485acffd50c6816	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3Z)-Phycocyanobilin 40V, Negative-QTOF	splash10-0005-0230950000-c8f54ce49b88690429b1	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

324823

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

365902

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 (2R,3Z)-Phycocyanobilin (HMDB0242598)

MOL for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

3D MOL for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

3D SDF for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

3D-SDF for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

PDB for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

3D PDB for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

SMILES for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

INCHI for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

Structure for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

3D Structure for HMDB0242598 ((2R,3Z)-Phycocyanobilin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra