MiMeDB: Showing metabocard for Heme A (MMDBc0033174)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:37:43 UTC

Update Date

2024-04-30 20:02:06 UTC

Metabolite ID

MMDBc0033174

Metabolite Identification

Common Name

Heme A

Description

Heme a is a derivative of protoheme IX (heme b or heme). Heme a differs from heme b in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. In the heme biosynthesis from uroporphyrinogen-III pathway, different derivatives of protoheme can actually be formed that differ in modifications to the porphyrin ring, including how it is bound to the protein (e.g. heme o, heme a, heme c, and heme d). [Biocyc PWY-5189]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222402D          

 60 67  0  0  0  0            999 V2000
  -12.5732    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7992    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6597    3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1648    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3909    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7564    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9825    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8430    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3481    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5741    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263    2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    1.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.6706    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 36 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 20 49  1  0  0  0  0
 30 49  1  0  0  0  0
 48 50  2  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 52 55  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  CHG  1  30   2
M  RAD  2  29   2  45   2
M  END


  Mrv0541 02241222402D          

 60 67  0  0  0  0            999 V2000
  -12.5732    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7992    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6597    3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1648    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3909    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7564    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9825    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8430    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3481    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5741    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9397    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1658    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263    2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    1.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -4.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.6706    0.0000 O   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 36 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 20 49  1  0  0  0  0
 30 49  1  0  0  0  0
 48 50  2  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 52 55  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  CHG  1  30   2
M  RAD  2  29   2  45   2
M  END
> <DATABASE_ID>
MMDBc0033174

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(O)C1=C2C=C3C(C)=C(C=C)C4=[N]3[Fe++]35N6C(=C4)C(C)=C(CCC(O)=O)C6=CC4=[N]3C(=CC(N25)=C1C)C(C=O)=C4CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H56N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q-2;+4/b29-15?,30-17?,38-23-,40-24-,42-26-,45-25-;

> <INCHI_KEY>
KZGQHTJCCRPHLY-AJSNUMFDSA-N

> <FORMULA>
C49H56FeN4O6

> <MOLECULAR_WEIGHT>
852.837

> <EXACT_MASS>
852.354927677

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
100.31828994036819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.80

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
158.48999999999998

> <JCHEM_REFRACTIVITY>
249.8565000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -23.470   3.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.025   4.528   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.765   6.046   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.841   3.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.396   4.077   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.212   3.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.767   3.626   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.507   5.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -15.583   2.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.138   3.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.954   2.191   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.509   2.724   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.249   4.242   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.325   1.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.880   2.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.696   1.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.251   1.822   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.991   3.340   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.067   0.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.575   1.217   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.603   2.967   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.270   3.737   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.699   5.168   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.521   6.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.837   5.067   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.822   6.251   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.340   5.991   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.217   3.575   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.085   2.753   0.000  0.00  0.00           N+0
HETATM   30 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+2
HETATM   31  N   UNK     0       2.753   0.085   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.737   1.270   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.967   2.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.168   0.699   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.470   1.521   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.067  -0.837   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.251  -1.822   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.696  -1.289   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.880  -2.273   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.325  -1.740   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.620  -3.791   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.575  -1.217   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.603  -2.967   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.270  -3.737   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       0.085  -2.753   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.217  -3.575   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.967  -2.603   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.737  -1.270   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.753  -0.085   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -5.168  -0.699   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.470  -1.521   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.837  -5.067   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.822  -6.251   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.289  -7.696   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.699  -5.168   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.521  -6.470   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.060  -6.409   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.777  -5.046   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.955  -3.744   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.316  -4.985   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   50                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   33                                                  
CONECT   29   28   22   30                                                  
CONECT   30   29   31   45   49                                             
CONECT   31   30   32   42                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   31   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   55                                                  
CONECT   45   44   30   46                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   20   30                                                  
CONECT   50   48   19   51                                                  
CONECT   51   50                                                            
CONECT   52   46   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   44   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

Synonyms

Not Available

Molecular Formula

C₄₉H₅₆FeN₄O₆

Average Mass

852.837

Monoisotopic Mass

852.354927677

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

57560-10-8

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(O)C1=C2C=C3C(C)=C(C=C)C4=[N]3[Fe++]35N6C(=C4)C(C)=C(CCC(O)=O)C6=CC4=[N]3C(=CC(N25)=C1C)C(C=O)=C4CCC(O)=O

InChI Identifier

InChI=1S/C49H56N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q-2;+4/b29-15?,30-17?,38-23-,40-24-,42-26-,45-25-;

InChI Key

KZGQHTJCCRPHLY-AJSNUMFDSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	2.8	ALOGPS
logS	-6.7	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	158.49 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	249.86 m³·mol⁻¹	ChemAxon
Polarizability	100.32 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019749	Heme O	Heme A	Not Available		PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024148

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Heme A

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Heme A (MMDBc0033174)

MOL for #<Metabolite:0x00007fa48eaca848>

3D MOL for #<Metabolite:0x00007fa48eaca848>

3D SDF for #<Metabolite:0x00007fa48eaca848>

3D-SDF for #<Metabolite:0x00007fa48eaca848>

PDB for #<Metabolite:0x00007fa48eaca848>

3D PDB for #<Metabolite:0x00007fa48eaca848>

SMILES for #<Metabolite:0x00007fa48eaca848>

INCHI for #<Metabolite:0x00007fa48eaca848>

Structure for #<Metabolite:0x00007fa48eaca848>

3D Structure for #<Metabolite:0x00007fa48eaca848>