Showing metabocard for Heme A (MMDBc0033174)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:37:43 UTC
Update Date2024-04-30 20:02:06 UTC
Metabolite IDMMDBc0033174
Metabolite Identification
Common NameHeme A
DescriptionHeme 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chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain.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
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007ff870e4d700>


  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
Download

3D MOL for #<Metabolite:0x00007ff870e4d700>

Download
3D SDF for #<Metabolite:0x00007ff870e4d700>

  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

$$$$

Download
3D-SDF for #<Metabolite:0x00007ff870e4d700>
Download
PDB for #<Metabolite:0x00007ff870e4d700>
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

Download
3D PDB for #<Metabolite:0x00007ff870e4d700>
Download
SMILES for #<Metabolite:0x00007ff870e4d700>
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
Download
INCHI for #<Metabolite:0x00007ff870e4d700>
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-;
Download
SynonymsNot Available
Molecular FormulaC49H56FeN4O6
Average Mass852.837
Monoisotopic Mass852.354927677
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number57560-10-8
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 KeyKZGQHTJCCRPHLY-AJSNUMFDSA-N