MiMeDB: Showing metabocard for Precorrin 8 (MMDBc0048060)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 21:47:11 UTC

Update Date

2022-09-01 02:14:10 UTC

Metabolite ID

MMDBc0048060

Metabolite Identification

Common Name

Precorrin 8

Description

precorrin-8x belongs to the class of organic compounds 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. Based on a literature review a small amount of articles have been published on precorrin-8x.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292223472D          

 64 68  0  0  1  0            999 V2000
    2.0804    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5659   -0.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -1.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -2.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2780   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -3.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7773   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.1161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3495   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4958   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -4.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -3.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -4.4052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6230   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -5.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -6.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -5.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -4.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7009   -5.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738   -3.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954   -0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5710    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    3.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    3.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 53 60  1  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END


  Mrv1652304292223472D          

 64 68  0  0  1  0            999 V2000
    2.0804    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5659   -0.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -1.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -2.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2780   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -3.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -2.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -1.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7773   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -1.1161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3495   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4958   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -4.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -3.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -4.4052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6230   -4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -5.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -6.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -5.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -4.4618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7009   -5.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738   -3.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7363   -4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801   -2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954   -0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5710    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    3.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    3.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 53 60  1  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048060

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1

> <INCHI_KEY>
IGCZFSMEIXUSJY-FKUSVXTQSA-N

> <FORMULA>
C45H60N4O14

> <MOLECULAR_WEIGHT>
880.989

> <EXACT_MASS>
880.410602628

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
91.22228612522576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,3R,4R,10S,13S,14S,18S,19S)-8,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12(21),15,17(20)-hexaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.633737218553265

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.6990019530127976

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.322412560892795

> <JCHEM_PKA_STRONGEST_BASIC>
5.822773820764449

> <JCHEM_POLAR_SURFACE_AREA>
310.53999999999996

> <JCHEM_REFRACTIVITY>
222.9832000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,3R,4R,10S,13S,14S,18S,19S)-8,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12(21),15,17(20)-hexaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0       3.883   0.331   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.296  -0.283   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.656  -1.004   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.763   0.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.639  -0.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.533   0.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.589  -1.794   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.729  -3.072   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.679  -4.284   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.719  -5.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.838  -6.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.533  -6.900   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.352  -5.912   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.047  -6.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.346  -5.705   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.211  -6.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.669  -4.322   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.776  -3.251   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.099  -1.867   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.318  -0.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.575  -2.083   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.519  -0.544   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.038  -1.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.361  -0.594   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.175  -0.489   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.221   0.683   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.309  -3.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.926  -4.277   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.820  -5.813   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.563  -6.490   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.669  -8.026   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.841  -5.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.421  -8.223   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.896  -8.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.477  -9.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.172 -10.580   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.227 -12.119   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.811  -9.858   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.957  -8.329   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.775  -9.634   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.314  -9.578   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.035  -8.218   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.218  -6.913   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.574  -8.162   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.125  -3.756   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.403  -4.616   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.070  -2.217   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.282  -1.267   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.710  -1.843   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.923  -0.893   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.351  -1.468   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      15.707   0.632   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.086   1.450   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.533   1.978   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.712   2.944   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.818   4.015   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.444   5.509   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.963   5.931   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.551   6.580   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.561   1.234   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.490   2.340   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.913   3.821   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       3.842   4.928   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.407   4.196   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19   60                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   47                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   45                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18    2   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   17   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   14   34   35   39                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   12   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    9   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    7   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    4   54   55   60                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   53    2   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

Synonyms

Value	Source
(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,13,18-Tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-corrintetrapropanoic acid	ChEBI
Precorrin 8	ChEBI
Precorrin 8X	ChEBI
(1R-(1a,2a,3b,9b,13a,17b,18a,19b))-2,13,18-Tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-corrintetrapropanoate	Generator
(1R-(1a,2a,3b,9b,13a,17b,18a,19b))-2,13,18-Tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-corrintetrapropanoic acid	Generator
(1R-(1alpha,2alpha,3beta,9beta,13alpha,17beta,18alpha,19beta))-2,13,18-Tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-corrintetrapropanoate	Generator
(1R-(1Α,2α,3β,9β,13α,17β,18α,19β))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-corrintetrapropanoate	Generator
(1R-(1Α,2α,3β,9β,13α,17β,18α,19β))-2,13,18-tris(carboxymethyl)-4,5,6,7,8,11,12,22-octadehydro-4,5,6,9,10,11,21,22-octahydro-3,5,8,9,13,15,18,19-octamethyl-3,7,12,17-corrintetrapropanoic acid	Generator

Molecular Formula

C₄₅H₆₀N₄O₁₄

Average Mass

880.989

Monoisotopic Mass

880.410602628

IUPAC Name

3-[(1R,2R,3R,4R,10S,13S,14S,18S,19S)-8,13,18-tris(2-carboxyethyl)-3,14,19-tris(carboxymethyl)-1,4,6,9,10,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7(22),8,12(21),15,17(20)-hexaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=N\C(=C(C)/C5=N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O

InChI Identifier

InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1

InChI Key

IGCZFSMEIXUSJY-FKUSVXTQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds 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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Precorrins

Alternative Parents

Substituents

Precorrin
Sesterterpenoid
Pyrroline
Ketimine
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Imine
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

precorrin (CHEBI:28629 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	1.11	ALOGPS
logP	1.63	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	5.82	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	310.54 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	222.98 m³·mol⁻¹	ChemAxon
Polarizability	91.22 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	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
MMDBr0006964	S-Adenosylmethionine	S-Adenosylhomocysteine	Not Available		VMH	30371894
MMDBr0006965	Precorrin 8	Hydrogenobyrinate	Not Available		VMH	30371894

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	119	Human feces; Human	Metabolic reconstruction
Bacteria	Firmicutes	199	Human feces; Human ; Cattle ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	99	Human feces; Human ; Human appendix biopsy; Human stool; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	78	Human feces; Human ; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

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

21864917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24771769

PDB ID

Not Available

ChEBI ID

28629

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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 8 (MMDBc0048060)

MOL for #<Metabolite:0x00007fdb71073510>

3D MOL for #<Metabolite:0x00007fdb71073510>

3D SDF for #<Metabolite:0x00007fdb71073510>

3D-SDF for #<Metabolite:0x00007fdb71073510>

PDB for #<Metabolite:0x00007fdb71073510>

3D PDB for #<Metabolite:0x00007fdb71073510>

SMILES for #<Metabolite:0x00007fdb71073510>

INCHI for #<Metabolite:0x00007fdb71073510>

Structure for #<Metabolite:0x00007fdb71073510>

3D Structure for #<Metabolite:0x00007fdb71073510>