MiMeDB: Showing metabocard for Halide (MMDBc0031898)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:54:02 UTC

Update Date

2022-08-31 18:25:50 UTC

Metabolite ID

MMDBc0031898

Metabolite Identification

Common Name

Halide

Description

Any heteroatomic molecular entity that is a chemical compound of halogen with other chemical elements

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041517112D          
 
 62 64  0  0  1  0            999 V2000
   18.4932  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9222  -22.0275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6366  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3511  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0656  -21.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4945  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2090  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9235  -21.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6379  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3524  -21.6150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0669  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7813  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4958  -22.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077  -20.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800  -22.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6379  -22.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3524  -20.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0669  -21.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0669  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3208  -22.0275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1458  -22.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3208  -22.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4925  -19.0988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3175  -19.0988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5724  -18.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9050  -17.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2376  -18.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3500  -18.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0076  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8024  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -19.7662    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -18.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4524  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -20.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8113  -17.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8113  -18.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2402  -18.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2402  -17.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5257  -16.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -16.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823  -17.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823  -18.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -18.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -16.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5182  -18.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -18.3162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -17.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1682  -18.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -20.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7689  -21.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0594  -22.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7690  -20.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0619  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -20.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6597  -20.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583  -20.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6597  -19.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0591  -22.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3583  -23.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7872  -23.2731    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
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 37 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
 38 45  1  0  0  0  0
 42 46  1  0  0  0  0
 29 39  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 22 51  1  0  0  0  0
  1 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 53 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
M  END

 
  Mrv1533006041517112D          
 
 62 64  0  0  1  0            999 V2000
   18.4932  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9222  -22.0275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6366  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3511  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0656  -21.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4945  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2090  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9235  -21.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6379  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3524  -21.6150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0669  -22.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7813  -21.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4958  -22.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077  -20.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800  -22.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6379  -22.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3524  -20.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0669  -21.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0669  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3208  -22.0275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1458  -22.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3208  -22.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4925  -19.0988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3175  -19.0988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5724  -18.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9050  -17.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2376  -18.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3500  -18.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0076  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8024  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -19.7662    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -18.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4524  -19.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6274  -20.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8113  -17.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8113  -18.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2402  -18.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2402  -17.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5257  -16.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -16.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823  -17.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3823  -18.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -18.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968  -16.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5182  -18.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -18.3162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -17.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1682  -18.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -20.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7689  -21.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0594  -22.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7690  -20.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0619  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3609  -20.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6597  -20.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9583  -20.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6597  -19.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0591  -22.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3583  -23.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7872  -23.2731    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
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 37 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
 38 45  1  0  0  0  0
 42 46  1  0  0  0  0
 29 39  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 22 51  1  0  0  0  0
  1 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 53 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031898

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1

> <INCHI_KEY>
BVEJAKPMABGOEE-JQQGIELXSA-N

> <FORMULA>
C32H50N7O19P3S

> <MOLECULAR_WEIGHT>
961.76

> <EXACT_MASS>
961.209504586

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
86.61090612037358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3-{2-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-3.52114448531301

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.9025479701088939

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206569239857364

> <JCHEM_PKA_STRONGEST_BASIC>
5.063732157655292

> <JCHEM_POLAR_SURFACE_AREA>
400.92999999999995

> <JCHEM_REFRACTIVITY>
216.8802000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-{2-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      34.521 -41.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.854 -40.348   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      37.188 -41.118   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      38.522 -40.348   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.855 -41.118   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      41.189 -40.348   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      42.523 -41.118   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.856 -40.348   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      45.190 -41.118   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      46.524 -40.348   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      47.857 -41.118   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.191 -40.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.525 -41.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.859 -40.348   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      53.192 -41.118   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.854 -38.808   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      42.523 -42.658   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      47.857 -42.658   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      49.191 -38.808   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      50.525 -39.578   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.525 -42.658   0.000  0.00  0.00           C+0
HETATM   22  P   UNK     0      54.732 -41.118   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      56.272 -41.118   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      54.732 -42.658   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      47.586 -35.651   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      49.126 -35.651   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.602 -34.186   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      48.356 -33.281   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      47.110 -34.186   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.053 -33.715   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      46.681 -36.897   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      50.031 -36.897   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      51.571 -36.897   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      51.571 -35.357   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      53.111 -36.897   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      51.571 -38.437   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      42.581 -32.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.581 -33.726   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      45.248 -33.726   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      45.248 -32.186   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      43.915 -31.416   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      41.247 -31.416   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      39.914 -32.186   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      39.914 -33.726   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      41.247 -34.496   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      41.247 -29.876   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      53.234 -34.190   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      54.774 -34.190   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      54.774 -32.650   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      56.314 -34.190   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      54.774 -37.732   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      33.169 -40.337   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.844 -41.102   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.169 -38.808   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.849 -38.046   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.540 -38.801   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.231 -38.045   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.922 -38.801   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.232 -36.498   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.844 -42.658   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      30.536 -43.413   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      33.203 -43.443   0.000  0.00  0.00           O+0
CONECT    1    2   52                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20   21                                             
CONECT   14   13   15                                                       
CONECT   15   14   22                                                       
CONECT   16    2                                                            
CONECT   17    7                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22   15   23   24   51                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   29   31                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   25   39                                                  
CONECT   30   27   47                                                       
CONECT   31   25                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   38   41   42                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   29                                                  
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   37   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   38                                                       
CONECT   46   42                                                            
CONECT   47   30   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   22                                                       
CONECT   52    1   53   54                                                  
CONECT   53   52   60                                                       
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   53   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

Synonyms

Value	Source
3-(4-Methylpent-3-en-1-yl)-pent-2-enedioyl-CoA	ChEBI
Isohexenyl-glutaconyl-CoA	ChEBI

Molecular Formula

C₃₂H₅₀N₇O₁₉P₃S

Average Mass

961.76

Monoisotopic Mass

961.209504586

IUPAC Name

(3E)-3-{2-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid

Traditional Name

(3E)-3-{2-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1

InChI Key

BVEJAKPMABGOEE-JQQGIELXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Monoterpenoid
Pentose monosaccharide
Monosaccharide phosphate
Aromatic monoterpenoid
6-aminopurine
Bicyclic monoterpenoid
Imidazopyrimidine
Purine
Medium-chain fatty acid
Aminopyrimidine
Monoalkyl phosphate
Hydroxy fatty acid
Fatty acid
Organic phosphoric acid derivative
N-substituted imidazole
N-acyl-amine
Fatty amide
Pyrimidine
Unsaturated fatty acid
Alkyl phosphate
Phosphoric acid ester
Imidolactam
Monosaccharide
Azole
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Amino acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2-enoyl-CoA (CHEBI:15480 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.53 g/L	ALOGPS
logP	0.17	ALOGPS
logP	-3.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	5.06	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	216.88 m³·mol⁻¹	ChemAxon
Polarizability	86.61 Å³	ChemAxon
Number of Rings	3	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	splash10-000i-1912101104-394c50269e76f365689a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0921400000-a9c6a9a1bd7ab694394d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1910000000-23f7261475acb01f5fc1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-07f3-3912131406-d9e850d6a8507720e554	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003u-2901000001-0937d8f70c5097368ea0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900000000-0e41e9dc3e73abd7d3ee	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

Not Available

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	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

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

C01291

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Halide

METLIN ID

Not Available

PubChem Compound

11966140

PDB ID

Not Available

ChEBI ID

15480

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Halide (MMDBc0031898)

MOL for #<Metabolite:0x00007fdb1bddd620>

3D MOL for #<Metabolite:0x00007fdb1bddd620>

3D SDF for #<Metabolite:0x00007fdb1bddd620>

3D-SDF for #<Metabolite:0x00007fdb1bddd620>

PDB for #<Metabolite:0x00007fdb1bddd620>

3D PDB for #<Metabolite:0x00007fdb1bddd620>

SMILES for #<Metabolite:0x00007fdb1bddd620>

INCHI for #<Metabolite:0x00007fdb1bddd620>

Structure for #<Metabolite:0x00007fdb1bddd620>

3D Structure for #<Metabolite:0x00007fdb1bddd620>