NP-MRD: Showing NP-Card for Heme (NP0044438)

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Record Information

Version

2.0

Created at

2022-02-14 20:56:45 UTC

Updated at

2022-03-10 22:21:05 UTC

NP-MRD ID

NP0044438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heme

Description

Heme is also known as protoheme or [fe(ppix)]. Heme is a weakly acidic compound (based on its pKa). Heme exists in all living organisms, ranging from bacteria to humans. In humans, heme is involved in ibuprofen action pathway. Outside of the human body, Heme has been detected, but not quantified in, several different foods, such as triticales, chicories, quinces, black mulberries, and japanese walnuts. This could make heme a potential biomarker for the consumption of these foods. Heme in which the iron has oxidation state +2. Heme is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042000282D          

 43 50  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 33  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  2  0  0  0  0
 30 10  1  0  0  0  0
 11 12  2  0  0  0  0
 15 11  1  0  0  0  0
 22 11  1  0  0  0  0
 13 43  1  0  0  0  0
 43 14  1  0  0  0  0
 15 43  1  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  2  0  0  0  0
 18 19  1  0  0  0  0
 20 33  2  0  0  0  0
 20 21  1  0  0  0  0
 22 30  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  3  13   1  15   1  43  -2
M  END


  Mrv1652309042000282D          

 43 50  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 33  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  2  0  0  0  0
 30 10  1  0  0  0  0
 11 12  2  0  0  0  0
 15 11  1  0  0  0  0
 22 11  1  0  0  0  0
 13 43  1  0  0  0  0
 43 14  1  0  0  0  0
 15 43  1  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  2  0  0  0  0
 18 19  1  0  0  0  0
 20 33  2  0  0  0  0
 20 21  1  0  0  0  0
 22 30  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  3  13   1  15   1  43  -2
M  END
> <DATABASE_ID>
NP0044438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
KABFMIBPWCXCRK-RGGAHWMASA-L

> <FORMULA>
C34H32FeN4O4

> <MOLECULAR_WEIGHT>
616.487

> <EXACT_MASS>
616.177297665

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
69.4368053844803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
2.1870516170565084

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9520241238866456

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.349334877400747

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
169.76940000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -3.078   1.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.325   3.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.364   3.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.117   1.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.896   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.117  -1.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.364  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.325  -3.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.078  -1.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.857   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.597   1.597   0.000  0.00  0.00           N+1
HETATM   14  N   UNK     0       1.597  -1.597   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.558  -1.597   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      -3.779   2.727   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.266   3.126   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.727   3.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.126   5.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.857  -2.727   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.344  -3.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.779  -2.727   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.266  -3.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.688   3.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.087   5.305   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.574   5.704   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.857   2.727   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.344   3.126   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.743   4.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.688  -3.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.087  -5.305   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.574  -5.704   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.727  -3.818   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.126  -5.305   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.613  -5.704   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.460  -7.590   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.973  -7.192   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.884  -8.281   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.923  -8.281   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.012  -7.192   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.499  -7.590   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -1.558   1.597   0.000  0.00  0.00           N+0
HETATM   43 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe-2
CONECT    1   42   16   12                                                  
CONECT    2    3   42   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3   13   18                                                  
CONECT    5    6   13   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6   14   20                                                  
CONECT    8    9   33   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   15   30                                                  
CONECT   11   12   15   22                                                  
CONECT   12    1   11                                                       
CONECT   13    4    5   43                                                  
CONECT   14    7    8   43                                                  
CONECT   15   10   11   43                                                  
CONECT   16    1   24   17                                                  
CONECT   17   16                                                            
CONECT   18    4   27   19                                                  
CONECT   19   18                                                            
CONECT   20    7   33   21                                                  
CONECT   21   20                                                            
CONECT   22   11   30   23                                                  
CONECT   23   22                                                            
CONECT   24    2   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    5   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   10   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   37                                                       
CONECT   33    8   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   40                                                       
CONECT   36   37                                                            
CONECT   37   32   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42    1    2   43                                                  
CONECT   43   13   14   15   42                                             
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Value	Source
[3,7,12,17-Tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)	ChEBI
[Fe(ppix)]	ChEBI
Fe(ppix)	ChEBI
Ferroprotoheme	ChEBI
Ferroprotoporphyrin IX	ChEBI
Ferrous protoheme	ChEBI
Ferrous protoheme IX	ChEBI
Haem	ChEBI
Iron(II) protoporphyrin IX	ChEBI
Protoferroheme	ChEBI
Protoheme	ChEBI
Heme b	Kegg
Protoheme IX	Kegg
Heme	ChEBI

Chemical Formula

C₃₄H₃₂FeN₄O₄

Average Mass

616.4870 Da

Monoisotopic Mass

616.17730 Da

IUPAC Name

4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide

Traditional Name

CAS Registry Number

14875-96-8

SMILES

CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

InChI Identifier

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChI Key

KABFMIBPWCXCRK-RGGAHWMASA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	CannabisDB	Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	2.19	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.77 m³·mol⁻¹	ChemAxon
Polarizability	69.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0003178

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB031136

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00032

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Heme

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17627

Good Scents ID

Not Available

References

General References

Ono F, Sharma BK, Smith CC, Burnett JW, Aurelian L: CD34+ cells in the peripheral blood transport herpes simplex virus DNA fragments to the skin of patients with erythema multiforme (HAEM). J Invest Dermatol. 2005 Jun;124(6):1215-24. doi: 10.1111/j.0022-202X.2005.23712.x. [PubMed:15955097 ]
Allhorn M, Lundqvist K, Schmidtchen A, Akerstrom B: Heme-scavenging role of alpha1-microglobulin in chronic ulcers. J Invest Dermatol. 2003 Sep;121(3):640-6. doi: 10.1046/j.1523-1747.2003.12409.x. [PubMed:12925227 ]
Kuhnel A, Gross U, Doss MO: Hereditary coproporphyria in Germany: clinical-biochemical studies in 53 patients. Clin Biochem. 2000 Aug;33(6):465-73. doi: 10.1016/s0009-9120(00)00159-4. [PubMed:11074238 ]

Showing NP-Card for Heme (NP0044438)

MOL for NP0044438 (Heme)

3D MOL for NP0044438 (Heme)

3D SDF for NP0044438 (Heme)

3D-SDF for NP0044438 (Heme)

PDB for NP0044438 (Heme)

3D PDB for NP0044438 (Heme)

SMILES for NP0044438 (Heme)

INCHI for NP0044438 (Heme)

Structure for NP0044438 (Heme)

3D Structure for NP0044438 (Heme)