MiMeDB: Showing metabocard for Precorrin-1 (MMDBc0031709)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:45:17 UTC

Update Date

2022-08-31 18:23:40 UTC

Metabolite ID

MMDBc0031709

Metabolite Identification

Common Name

Precorrin-1

Description

Precorrin-1 is a member of the chemical class known as Precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. Precorrin-1 is invovled in Proto- and siroheme biosynthesis.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222012D          

 61 65  0  0  1  0            999 V2000
    9.9852   -4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544   -4.3253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7366   -4.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513   -5.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -4.9051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2647   -3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347   -5.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487   -4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810   -4.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458   -5.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647   -2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7986   -4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1776   -3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4658   -5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347   -7.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   -4.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579   -1.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818   -1.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221   -4.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912   -3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7746   -6.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -7.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8480   -7.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0269   -4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912   -2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6084   -3.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4452   -7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -8.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475   -8.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818   -8.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537   -4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021   -7.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6285   -7.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441   -9.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366   -8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2621   -3.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2724   -4.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016   -8.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5980   -7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4776   -8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201   -9.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -8.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810   -9.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805   -9.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1814   -8.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167  -10.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0354   -9.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9773   -8.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9755   -9.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066  -10.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269  -10.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108  -10.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349  -10.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8691  -10.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  2  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 39 47  1  0  0  0  0
 40 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  2  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 48 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 52 56  2  0  0  0  0
 53 57  1  0  0  0  0
 53 58  2  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
  5  8  1  0  0  0  0
 17 19  2  0  0  0  0
 34 36  2  0  0  0  0
 42 47  1  0  0  0  0
 45 47  2  0  0  0  0
M  END


  Mrv0541 02241222012D          

 61 65  0  0  1  0            999 V2000
    9.9852   -4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2544   -4.3253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7366   -4.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513   -5.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -4.9051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2647   -3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347   -5.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3487   -4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810   -4.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458   -5.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402   -6.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647   -2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7986   -4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1776   -3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4658   -5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347   -7.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   -4.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8406   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579   -1.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818   -1.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221   -4.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912   -3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7746   -6.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -7.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8480   -7.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0269   -4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912   -2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6084   -3.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4452   -7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -8.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475   -8.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818   -8.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537   -4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021   -7.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6285   -7.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441   -9.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594   -8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366   -8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2621   -3.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2724   -4.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016   -8.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5980   -7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4776   -8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201   -9.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -8.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810   -9.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805   -9.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1814   -8.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167  -10.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0354   -9.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9773   -8.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9755   -9.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8066  -10.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269  -10.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108  -10.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4349  -10.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8691  -10.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 37 44  2  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 39 47  1  0  0  0  0
 40 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  2  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 48 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 52 56  2  0  0  0  0
 53 57  1  0  0  0  0
 53 58  2  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
  5  8  1  0  0  0  0
 17 19  2  0  0  0  0
 34 36  2  0  0  0  0
 42 47  1  0  0  0  0
 45 47  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031709

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N\C1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(CC(O)=O)=C(CC4=C(CCC(O)=O)C(CC(O)=O)=C(C2)N4)N3)N1

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1

> <INCHI_KEY>
CJLVUWULFKHGFB-NZCAJUPMSA-N

> <FORMULA>
C41H46N4O16

> <MOLECULAR_WEIGHT>
850.8211

> <EXACT_MASS>
850.290881444

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
85.29404408948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4S,5S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3(24),6,8,10,13,15,18-octaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.5674665769999998

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.54907401394642

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1769468444117646

> <JCHEM_POLAR_SURFACE_AREA>
358.12999999999994

> <JCHEM_REFRACTIVITY>
211.01020000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4S,5S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3(24),6,8,10,13,15,18-octaen-4-yl]propanoic acid

> <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      18.639  -8.804   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.275  -8.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.042  -8.279   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      18.389 -10.315   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      16.160  -9.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.294  -6.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.412  -8.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.865 -10.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.617  -9.150   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.584  -7.734   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.968  -5.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.738  -8.068   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.739 -10.360   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.128 -11.968   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.861  -7.811   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.987  -4.218   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.891  -9.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.732  -6.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.269 -10.501   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.865 -13.377   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.324  -7.798   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.636  -6.479   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.668  -3.437   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.326  -3.463   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.428  -9.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.064  -5.743   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.846 -11.929   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.160 -14.760   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      18.383 -13.601   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      26.184  -7.747   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      24.064  -4.205   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      25.402  -6.505   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      23.231 -13.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.268 -15.823   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.649 -15.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.633 -15.125   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.727  -7.734   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.897 -14.754   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      21.707 -13.562   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      17.256 -17.367   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.111 -16.444   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.042 -15.650   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      28.489  -6.396   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      28.508  -9.066   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      22.776 -15.798   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.383 -14.344   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.425 -15.074   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.904 -18.142   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.599 -16.701   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.085 -17.629   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      22.924 -17.328   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.472 -15.420   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.898 -19.692   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.333 -17.969   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      27.958 -15.016   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      26.088 -16.912   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.572 -20.447   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      17.224 -20.460   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      24.473 -19.506   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      23.212 -20.390   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      25.889 -20.140   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10    8                                             
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14    5                                                  
CONECT    9    5   15                                                       
CONECT   10    5                                                            
CONECT   11    6   16                                                       
CONECT   12    7   17   18                                                  
CONECT   13    7   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   21   22                                                  
CONECT   16   11   23   24                                                  
CONECT   17   12   25   19                                                  
CONECT   18   12   26                                                       
CONECT   19   13   27   17                                                  
CONECT   20   14   28   29                                                  
CONECT   21   15                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   16                                                            
CONECT   25   17   30                                                       
CONECT   26   18   31   32                                                  
CONECT   27   19   33                                                       
CONECT   28   20   34   35                                                  
CONECT   29   20   36                                                       
CONECT   30   25   37                                                       
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33   27   38   39                                                  
CONECT   34   28   40   36                                                  
CONECT   35   28   41                                                       
CONECT   36   29   42   34                                                  
CONECT   37   30   43   44                                                  
CONECT   38   33   45   46                                                  
CONECT   39   33   47                                                       
CONECT   40   34   48                                                       
CONECT   41   35   49   50                                                  
CONECT   42   36   47                                                       
CONECT   43   37                                                            
CONECT   44   37                                                            
CONECT   45   38   51   47                                                  
CONECT   46   38   52                                                       
CONECT   47   39   42   45                                                  
CONECT   48   40   53                                                       
CONECT   49   41                                                            
CONECT   50   41                                                            
CONECT   51   45   54                                                       
CONECT   52   46   55   56                                                  
CONECT   53   48   57   58                                                  
CONECT   54   51   59                                                       
CONECT   55   52                                                            
CONECT   56   52                                                            
CONECT   57   53                                                            
CONECT   58   53                                                            
CONECT   59   54   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

Synonyms

Value	Source
Precorrin 1	ChEBI

Molecular Formula

C₄₁H₄₆N₄O₁₆

Average Mass

850.8211

Monoisotopic Mass

850.290881444

IUPAC Name

3-[(4S,5S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3(24),6,8,10,13,15,18-octaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=N\C1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(CC(O)=O)=C(CC4=C(CCC(O)=O)C(CC(O)=O)=C(C2)N4)N3)N1

InChI Identifier

InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1

InChI Key

CJLVUWULFKHGFB-NZCAJUPMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Substituted pyrrole
Pyrrole
Pyrroline
Heteroaromatic compound
Ketimine
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

precorrin (CHEBI:52469 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.043 g/L	ALOGPS
logP	0.82	ALOGPS
logP	1.57	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	358.13 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	211.01 m³·mol⁻¹	ChemAxon
Polarizability	85.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-015i-0000000790-22d0c2d094a09c761a33	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0000000920-38b10db14b3358d3ea93	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-0000000910-4a3a603bd1d1c7f878a6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053i-0000000980-8f0d76f1292f67567bff	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000000930-7e931a610d0299009e6d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1000000920-b26a5e20f0884d91232e	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Proteobacteria	2	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Archaea	nah	1
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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C15527

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954200

PDB ID

Not Available

ChEBI ID

52469

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 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Precorrin-1 (MMDBc0031709)

MOL for #<Metabolite:0x00007fec97bfceb8>

3D MOL for #<Metabolite:0x00007fec97bfceb8>

3D SDF for #<Metabolite:0x00007fec97bfceb8>

3D-SDF for #<Metabolite:0x00007fec97bfceb8>

PDB for #<Metabolite:0x00007fec97bfceb8>

3D PDB for #<Metabolite:0x00007fec97bfceb8>

SMILES for #<Metabolite:0x00007fec97bfceb8>

INCHI for #<Metabolite:0x00007fec97bfceb8>

Structure for #<Metabolite:0x00007fec97bfceb8>

3D Structure for #<Metabolite:0x00007fec97bfceb8>