Showing metabocard for Alpha Biliverdin (MMDBc0032867)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:03:42 UTC
Update Date2022-08-31 21:44:42 UTC
Metabolite IDMMDBc0032867
Metabolite Identification
Common NameAlpha Biliverdin
DescriptionA linear tetrapyrrole produced in the reticuloendothelial system by the first step of heme degradation, catalysed by heme oxygenase.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1240a75f68>


  Mrv0541 05041400562D          

 46 49  0  0  0  0            999 V2000
   13.5272   -3.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965   -6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6042   -5.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073   -3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812   -6.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9116   -5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -5.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866   -5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1665   -4.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8755   -3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316   -4.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -6.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2317   -6.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275   -3.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991   -4.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406   -0.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4780   -5.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -4.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6318   -7.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4032   -6.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1711   -1.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227   -3.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -4.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  3  1  0  0  0  0
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 18  5  1  0  0  0  0
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 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 25  2  0  0  0  0
 35 29  1  0  0  0  0
 36 26  1  0  0  0  0
 36 33  2  0  0  0  0
 37 27  1  0  0  0  0
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 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240a75f68>

Download
3D SDF for #<Metabolite:0x00007f1240a75f68>

  Mrv0541 05041400562D          

 46 49  0  0  0  0            999 V2000
   13.5272   -3.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965   -6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6042   -5.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073   -3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6929   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812   -6.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506   -1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -4.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9116   -5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7837   -5.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866   -5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1665   -4.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5642   -4.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755   -3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316   -4.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962   -6.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2317   -6.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4275   -3.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991   -4.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406   -0.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4780   -5.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -4.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -3.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4758   -6.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4032   -6.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1711   -1.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227   -3.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -4.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 21 16  2  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  2  0  0  0  0
 24 13  1  0  0  0  0
 24 17  2  0  0  0  0
 25 14  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  2  0  0  0  0
 26 16  1  0  0  0  0
 27 14  2  0  0  0  0
 27 20  1  0  0  0  0
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 28 22  2  0  0  0  0
 29 15  2  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 25  2  0  0  0  0
 35 29  1  0  0  0  0
 36 26  1  0  0  0  0
 36 33  2  0  0  0  0
 37 27  1  0  0  0  0
 37 32  2  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032867

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C1=C(C)C(CCC(O)=O)=C(N1)C(\[H])=C1/N=C(/C(/[H])=C2\N=C(O)C(C)=C2C=C)C(C)=C1CCC(O)=O)=C1\N=C(O)C(C=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O6/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/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-

> <INCHI_KEY>
GWZYPXHJIZCRAJ-SRVCBVSDSA-N

> <FORMULA>
C33H34N4O6

> <MOLECULAR_WEIGHT>
582.6463

> <EXACT_MASS>
582.24783484

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
65.67225254148735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
1.735832290823272

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.196690030535483

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8098212888258676

> <JCHEM_PKA_STRONGEST_BASIC>
5.6769321561902775

> <JCHEM_POLAR_SURFACE_AREA>
167.93

> <JCHEM_REFRACTIVITY>
170.39850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methylpyrrol-2-ylidene]methyl}-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f1240a75f68>
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PDB for #<Metabolite:0x00007f1240a75f68>
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7    1   20                                                       
CONECT    8    2   21                                                       
CONECT    9   11   22                                                       
CONECT   10   12   23                                                       
CONECT   11    9   30                                                       
CONECT   12   10   31                                                       
CONECT   13   24   26   44                                                  
CONECT   14   25   27   45                                                  
CONECT   15   28   29   46                                                  
CONECT   16    3   21   26                                                  
CONECT   17    4   22   24                                                  
CONECT   18    5   23   25                                                  
CONECT   19    6   20   32                                                  
CONECT   20    7   19   27                                                  
CONECT   21    8   16   33                                                  
CONECT   22    9   17   28                                                  
CONECT   23   10   18   29                                                  
CONECT   24   13   17   34                                                  
CONECT   25   14   18   35                                                  
CONECT   26   13   16   36                                                  
CONECT   27   14   20   37                                                  
CONECT   28   15   22   34                                                  
CONECT   29   15   23   35                                                  
CONECT   30   11   38   39                                                  
CONECT   31   12   40   41                                                  
CONECT   32   19   37   42                                                  
CONECT   33   21   36   43                                                  
CONECT   34   24   28                                                       
CONECT   35   25   29                                                       
CONECT   36   26   33                                                       
CONECT   37   27   32                                                       
CONECT   38   30                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

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3D PDB for #<Metabolite:0x00007f1240a75f68>
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SMILES for #<Metabolite:0x00007f1240a75f68>
[H]\C(C1=C(C)C(CCC(O)=O)=C(N1)C(\[H])=C1/N=C(/C(/[H])=C2\N=C(O)C(C)=C2C=C)C(C)=C1CCC(O)=O)=C1\N=C(O)C(C=C)=C1C
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INCHI for #<Metabolite:0x00007f1240a75f68>
InChI=1S/C33H34N4O6/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/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
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Synonyms
ValueSource
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoateGenerator
Molecular FormulaC33H34N4O6
Average Mass582.6463
Monoisotopic Mass582.24783484
IUPAC Name3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
Traditional Name3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methylpyrrol-2-ylidene]methyl}-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
CAS Registry Number114-25-0
SMILES
[H]\C(C1=C(C)C(CCC(O)=O)=C(N1)C(\[H])=C1/N=C(/C(/[H])=C2\N=C(O)C(C)=C2C=C)C(C)=C1CCC(O)=O)=C1\N=C(O)C(C=C)=C1C
InChI Identifier
InChI=1S/C33H34N4O6/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/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChI KeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N