NP-MRD: Showing NP-Card for Leukotriene C5 (NP0339140)

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Record Information

Version

2.0

Created at

2024-09-11 19:52:15 UTC

Updated at

2024-09-11 19:52:15 UTC

NP-MRD ID

NP0339140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leukotriene C5

Description

Leukotriene C5, also known as LTC(,5), belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Leukotriene C5 is a very strong basic compound (based on its pKa). These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. Leukotriene C5 is a slow reacting substance derived from eicosapentaenoic acid. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. Leukotrienes are eicosanoids. The PGs and TXs are collectively identified as prostanoids. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. Leukotriene C5 has similar biological activity on the isolated guinea pig ileum but is less potent than is leukotriene C4.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016482D          

 43 42  0  0  1  0            999 V2000
   12.1404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279  -10.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -11.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154  -14.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404  -14.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5529  -14.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -15.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3779  -16.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -17.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -17.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -17.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2654  -16.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654  -18.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -19.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -18.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -15.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -16.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -14.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654  -14.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -14.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -13.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5529  -13.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1404  -12.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -11.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -11.2003    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END


  Mrv1652303102016482D          

 43 42  0  0  1  0            999 V2000
   12.1404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779   -9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279  -10.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -11.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3154  -14.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404  -14.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5529  -14.7726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -15.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3779  -16.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -17.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -17.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -17.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2654  -16.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654  -18.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -19.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -18.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -15.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -16.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -14.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654  -14.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904  -14.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -13.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5529  -13.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1404  -12.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3779  -13.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7904  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0279  -11.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8529  -11.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6154  -11.2003    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h3-4,6-7,9-13,16,22-25,34H,2,5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b4-3-,7-6-,10-9-,12-11+,16-13+/t22-,23+,24+,25-/m1/s1

> <INCHI_KEY>
OSBTVMNXIHRFGN-KERZFGRDSA-N

> <FORMULA>
C30H45N3O9S

> <MOLECULAR_WEIGHT>
623.758

> <EXACT_MASS>
623.287650743

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.41939142001875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.3765697471242752

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5416019073472174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8010813436584683

> <JCHEM_PKA_STRONGEST_BASIC>
9.311641344435598

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
169.62760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      22.662 -18.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.122 -18.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.352 -16.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.812 -16.906   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.042 -18.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.502 -18.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.732 -19.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.502 -20.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.732 -22.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.502 -23.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.042 -23.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.812 -24.908   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.352 -24.908   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.122 -26.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.662 -26.242   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      23.432 -27.576   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      24.972 -27.576   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.742 -28.909   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      24.972 -30.243   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      25.742 -31.577   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.972 -32.910   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.282 -31.577   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.052 -32.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.592 -32.910   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      30.362 -31.577   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      30.362 -34.244   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      29.592 -35.578   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      31.902 -34.244   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      27.282 -28.909   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.052 -30.243   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      28.052 -27.576   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      29.592 -27.576   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.362 -26.242   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.902 -26.242   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      29.592 -24.908   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      23.432 -24.908   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.662 -23.575   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.972 -24.908   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.742 -23.575   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.282 -23.575   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.052 -22.241   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      29.592 -22.241   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      27.282 -20.907   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
LTC(,5)	HMDB
Leukotriene C-5	HMDB
5-Hydroxy-6-S-glutathionyl-7,9,11,14,17-eicosapentaenoic acid	HMDB
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoate	Generator
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoate	Generator
(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid	Generator
Leukotriene C5	MeSH

Chemical Formula

C₃₀H₄₅N₃O₉S

Average Mass

623.7580 Da

Monoisotopic Mass

623.28765 Da

IUPAC Name

(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

Traditional Name

(5S,6R,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O

InChI Identifier

InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h3-4,6-7,9-13,16,22-25,34H,2,5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b4-3-,7-6-,10-9-,12-11+,16-13+/t22-,23+,24+,25-/m1/s1

InChI Key

OSBTVMNXIHRFGN-KERZFGRDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Hydroxyeicosapentaenoic acid
Eicosanoid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Thioether
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.18	ALOGPS
logP	-0.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.35 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	169.63 m³·mol⁻¹	ChemAxon
Polarizability	67.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0012993

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029237

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Leukotriene C5 (NP0339140)

MOL for NP0339140 (Leukotriene C5)

3D MOL for NP0339140 (Leukotriene C5)

3D SDF for NP0339140 (Leukotriene C5)

3D-SDF for NP0339140 (Leukotriene C5)

PDB for NP0339140 (Leukotriene C5)

3D PDB for NP0339140 (Leukotriene C5)

SMILES for NP0339140 (Leukotriene C5)

INCHI for NP0339140 (Leukotriene C5)

Structure for NP0339140 (Leukotriene C5)

3D Structure for NP0339140 (Leukotriene C5)