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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:03:50 UTC

Update Date

2021-09-14 15:40:56 UTC

HMDB ID

HMDB0012607

Secondary Accession Numbers

HMDB12607

Metabolite Identification

Common Name

18-Carboxy-dinor-LTE4

Description

18-carboxy-dinor-LTE4 is a metabolite through lipid oxidation of Leukotriene E4 (LTE4).Leukotriene E4 (LTE4) is a cysteinyl leukotriene. Cysteinyl leukotrienes (CysLTs) are a family of potent inflammatory mediators that appear to contribute to the pathophysiologic features of allergic rhinitis. Nasal blockage induced by CysLTs is mainly due to dilatation of nasal blood vessels, which can be induced by the nitric oxide produced through CysLT1 receptor activation. LTE4, activate contractile and inflammatory processes via specific interaction with putative seven transmembrane-spanning receptors that couple to G proteins and subsequent intracellular signaling pathways. LTE4 is metabolized from leukotriene C4 in a reaction catalyzed by gamma-glutamyl transpeptidase and a particulate dipeptidase from kidney. (PMID: 12607939 , 12432945 , 6311078 ). Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. 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. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303102016462D          

 30 29  0  0  1  0            999 V2000
   14.2660  -13.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -13.0584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2660  -12.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -11.6295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660  -10.9150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0910  -10.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7410   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785   -8.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -8.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785   -7.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -6.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7410   -6.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285   -5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -5.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -6.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -10.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0285  -10.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -8.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1490   -8.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4399   -8.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0285  -13.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160  -12.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160  -13.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  1  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  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

HMDB0012607
     RDKit          3D
18-Carboxy-dinor-LTE4
 61 60  0  0  0  0  0  0  0  0999 V2000
   -5.3108   -3.1625    1.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -3.4248    0.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6935   -2.5991   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -0.8413   -0.0275 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.1460   -0.4088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5086   -0.0751    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -0.1875    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.4032    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.5121    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.7268    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -0.8404    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -0.7634    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -2.0512   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -2.1537   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -1.0017   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   -1.0813    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.1337   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    0.1779   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    1.2299    0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.6152   -0.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8658    2.3993   -0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    1.8408   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    3.2646   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    3.7981   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    5.2231   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    5.8008   -1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    5.9406    0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -3.1136   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -3.2729   -2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -2.6472   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -3.6517    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442   -2.1459    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -4.5068   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -2.7400   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.8310    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.1255   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.1499    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.1177   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.4858    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.4246   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -0.8054    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -1.0048    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    0.1383   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.7319   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -2.9411   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748   -3.1646   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -0.0129   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -1.1339   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -1.0948    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.0003   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803    1.9399    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.9184    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    2.0992   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    1.5690   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.2122   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    3.9487   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    3.3018   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    3.2182    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    3.7238    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    6.4028    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3659   -2.1160    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  5 36  1  6
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 27 60  1  0
 30 61  1  0
M  END


  Mrv1652303102016462D          

 30 29  0  0  1  0            999 V2000
   14.2660  -13.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -13.0584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2660  -12.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -11.6295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660  -10.9150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0910  -10.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285  -10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7410   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785   -8.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -8.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9785   -7.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5660   -6.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7410   -6.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3285   -5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -5.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -5.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -6.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8535  -10.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0285  -10.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910   -9.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -8.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1490   -8.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4399   -8.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0285  -13.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160  -12.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160  -13.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  1  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  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012607

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17+,18-/m1/s1

> <INCHI_KEY>
OXCSBZDIZXLXRX-CBAWHTJISA-N

> <FORMULA>
C21H31NO7S

> <MOLECULAR_WEIGHT>
441.538

> <EXACT_MASS>
441.182123041

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55168410463694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.19293535922521277

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.311065668789562

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3836530908114586

> <JCHEM_PKA_STRONGEST_BASIC>
9.130065874228158

> <JCHEM_POLAR_SURFACE_AREA>
158.14999999999998

> <JCHEM_REFRACTIVITY>
120.08309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012607
     RDKit          3D
18-Carboxy-dinor-LTE4
 61 60  0  0  0  0  0  0  0  0999 V2000
   -5.3108   -3.1625    1.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -3.4248    0.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6935   -2.5991   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -0.8413   -0.0275 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.1460   -0.4088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5086   -0.0751    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -0.1875    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.4032    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.5121    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.7268    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -0.8404    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -0.7634    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -2.0512   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -2.1537   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -1.0017   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   -1.0813    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.1337   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    0.1779   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    1.2299    0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.6152   -0.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8658    2.3993   -0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    1.8408   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    3.2646   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    3.7981   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    5.2231   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    5.8008   -1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    5.9406    0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -3.1136   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -3.2729   -2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -2.6472   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -3.6517    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442   -2.1459    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -4.5068   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -2.7400   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.8310    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.1255   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.1499    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.1177   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.4858    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.4246   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -0.8054    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -1.0048    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    0.1383   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.7319   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -2.9411   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748   -3.1646   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -0.0129   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -1.1339   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -1.0948    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.0003   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803    1.9399    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.9184    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    2.0992   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    1.5690   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.2122   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    3.9487   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    3.3018   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    3.2182    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    3.7238    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    6.4028    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3659   -2.1160    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  5 36  1  6
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 27 60  1  0
 30 61  1  0
M  END

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  N   UNK     0      26.630 -25.710   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      25.860 -24.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.630 -23.042   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      25.860 -21.708   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      26.630 -20.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.170 -20.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.940 -19.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.480 -19.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.250 -17.707   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.790 -17.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.560 -16.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.790 -15.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.560 -13.706   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.790 -12.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.250 -12.373   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.480 -11.039   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.940 -11.039   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.170  -9.705   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      28.170 -12.373   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.860 -19.041   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.320 -19.041   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.630 -17.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.170 -17.707   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.940 -16.374   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.278 -15.227   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.954 -15.227   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.940 -14.081   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.320 -24.376   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.550 -23.042   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      23.550 -25.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    2   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0012607
HETATM    1  N1  UNL     1      -5.311  -3.163   1.441  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.924  -3.425   0.075  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.693  -2.599  -0.239  1.00  0.00           C  
HETATM    4  S1  UNL     1      -4.080  -0.841  -0.027  1.00  0.00           S  
HETATM    5  C3  UNL     1      -2.610   0.146  -0.409  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.509  -0.075   0.563  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.247  -0.187   0.220  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.802  -0.403   1.198  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.083  -0.512   0.797  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.139  -0.727   1.756  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.396  -0.840   1.416  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.871  -0.763   0.023  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.546  -2.051  -0.273  1.00  0.00           C  
HETATM   14  C12 UNL     1       6.789  -2.154  -0.619  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.666  -1.002  -0.754  1.00  0.00           C  
HETATM   16  C14 UNL     1       8.867  -1.081   0.208  1.00  0.00           C  
HETATM   17  C15 UNL     1       9.672   0.134  -0.026  1.00  0.00           C  
HETATM   18  O1  UNL     1      10.397   0.178  -1.076  1.00  0.00           O  
HETATM   19  O2  UNL     1       9.690   1.230   0.821  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.979   1.615  -0.386  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.866   2.399  -0.675  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.099   1.841  -1.376  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.544   3.265  -1.435  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.059   3.798  -0.131  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.458   5.223  -0.367  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.358   5.801  -1.458  1.00  0.00           O  
HETATM   27  O5  UNL     1      -5.975   5.941   0.717  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.045  -3.114  -0.829  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.910  -3.273  -2.063  1.00  0.00           O  
HETATM   30  O7  UNL     1      -7.248  -2.647  -0.341  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.624  -3.652   2.058  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.244  -2.146   1.619  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.667  -4.507  -0.067  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.356  -2.740  -1.283  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.859  -2.831   0.440  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.307  -0.126  -1.446  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.743  -0.150   1.616  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.019  -0.118  -0.821  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.626  -0.486   2.259  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.237  -0.425  -0.256  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.928  -0.805   2.834  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.177  -1.005   2.193  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.445   0.138  -0.189  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.000  -0.732  -0.655  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.902  -2.941  -0.178  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.175  -3.165  -0.813  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.248  -0.013  -0.798  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.177  -1.134  -1.770  1.00  0.00           H  
HETATM   49  H19 UNL     1       8.540  -1.095   1.252  1.00  0.00           H  
HETATM   50  H20 UNL     1       9.408  -2.000  -0.052  1.00  0.00           H  
HETATM   51  H21 UNL     1       8.980   1.940   0.658  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.346   1.918   0.614  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.377   2.099  -1.477  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.712   1.569  -2.380  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.948   1.212  -1.094  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.780   3.949  -1.871  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.404   3.302  -2.158  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.955   3.218   0.178  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.306   3.724   0.656  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.868   6.403   0.560  1.00  0.00           H  
HETATM   61  H31 UNL     1      -7.366  -2.116   0.504  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3   28   33
CONECT    3    4   34   35
CONECT    4    5
CONECT    5    6   20   36
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   43   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   18   19
CONECT   19   51
CONECT   20   21   22   52
CONECT   21   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26   26   27
CONECT   27   60
CONECT   28   29   29   30
CONECT   30   61
END

HMDB0012607
     RDKit          3D
18-Carboxy-dinor-LTE4
 61 60  0  0  0  0  0  0  0  0999 V2000
   -5.3108   -3.1625    1.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242   -3.4248    0.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6935   -2.5991   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804   -0.8413   -0.0275 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    0.1460   -0.4088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5086   -0.0751    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -0.1875    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.4032    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.5121    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.7268    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955   -0.8404    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8711   -0.7634    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   -2.0512   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -2.1537   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -1.0017   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   -1.0813    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.1337   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    0.1779   -1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    1.2299    0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.6152   -0.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8658    2.3993   -0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988    1.8408   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    3.2646   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0590    3.7981   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582    5.2231   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    5.8008   -1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    5.9406    0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -3.1136   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -3.2729   -2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -2.6472   -0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -3.6517    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442   -2.1459    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -4.5068   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -2.7400   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -2.8310    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.1255   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.1499    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.1177   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.4858    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -0.4246   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -0.8054    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -1.0048    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    0.1383   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -0.7319   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -2.9411   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748   -3.1646   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -0.0129   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1766   -1.1339   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -1.0948    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -2.0003   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9803    1.9399    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.9184    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    2.0992   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    1.5690   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    1.2122   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    3.9487   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    3.3018   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    3.2182    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    3.7238    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675    6.4028    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3659   -2.1160    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  2 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  5 36  1  6
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  1
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 27 60  1  0
 30 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Omega-COOH-dinor-lte(,4)	HMDB

Chemical Formula

C₂₁H₃₁NO₇S

Average Molecular Weight

441.538

Monoisotopic Molecular Weight

441.182123041

IUPAC Name

(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

Traditional Name

(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

CAS Registry Number

Not Available

SMILES

N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17+,18-/m1/s1

InChI Key

OXCSBZDIZXLXRX-CBAWHTJISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
S-alkyl-l-cysteine
Alpha-amino acid
D-alpha-amino acid
Tricarboxylic acid or derivatives
Hydroxy fatty acid
Thia fatty acid
Fatty acyl
Secondary alcohol
Amino acid
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Alcohol
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012607)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	-0.52	ALOGPS
logP	-0.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.15 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	120.08 m³·mol⁻¹	ChemAxon
Polarizability	47.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.004	31661259
DarkChem	[M-H]-	199.059	31661259
DeepCCS	[M+H]+	202.326	30932474
DeepCCS	[M-H]-	199.931	30932474
DeepCCS	[M-2H]-	232.814	30932474
DeepCCS	[M+Na]+	208.368	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.7	32859911
AllCCS	[M+Na]+	212.3	32859911
AllCCS	[M-H]-	206.6	32859911
AllCCS	[M+Na-2H]-	208.7	32859911
AllCCS	[M+HCOO]-	211.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
18-Carboxy-dinor-LTE4	N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	6279.8	Standard polar	33892256
18-Carboxy-dinor-LTE4	N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	3229.8	Standard non polar	33892256
18-Carboxy-dinor-LTE4	N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O	3921.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
18-Carboxy-dinor-LTE4,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O	3942.1	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,1TMS,isomer #2	C[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O	3965.3	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,1TMS,isomer #3	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O	3936.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O	3877.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,1TMS,isomer #5	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O	4019.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O	3852.7	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #10	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C	3952.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #11	C[Si](C)(C)N([C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O)[Si](C)(C)C	4129.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3925.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3893.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #4	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O	3997.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O	3926.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C	3882.3	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #7	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O	4022.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O[Si](C)(C)C	3850.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TMS,isomer #9	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O	3994.7	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3847.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #10	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3952.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #11	C[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4125.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #12	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3904.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #13	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4080.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4075.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3807.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #3	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C	3906.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #4	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3889.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #5	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O	3995.7	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #6	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O	3948.1	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4088.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #8	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O[Si](C)(C)C	3849.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TMS,isomer #9	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3992.1	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3781.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4060.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #11	C[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4007.7	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #2	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3886.7	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #3	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3828.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O	4008.7	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #5	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3929.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #6	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4063.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4005.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #8	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3886.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4061.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #1	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3805.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #1	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3512.7	Standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #1	C[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4195.2	Standard polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3979.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	3612.5	Standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C	4337.7	Standard polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3920.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	3649.5	Standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C	4393.8	Standard polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3968.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3629.0	Standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4353.7	Standard polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3981.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3611.0	Standard non polar	33892256
18-Carboxy-dinor-LTE4,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4324.1	Standard polar	33892256
18-Carboxy-dinor-LTE4,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3891.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3604.7	Standard non polar	33892256
18-Carboxy-dinor-LTE4,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4024.4	Standard polar	33892256
18-Carboxy-dinor-LTE4,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O	4197.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O	4217.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O	4194.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O	4138.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O	4240.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4363.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4416.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	4564.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4441.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4402.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O	4451.3	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O	4445.2	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4404.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4475.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4365.7	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4452.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4619.3	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4655.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H](CCCC(=O)O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4792.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4610.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4759.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4743.6	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4581.3	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4604.1	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4643.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	4674.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4629.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4758.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C	4620.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4677.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4790.7	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4955.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4918.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4792.1	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4743.8	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O	4913.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	4820.4	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](CCCC(=O)O)O[Si](C)(C)C(C)(C)C	4966.9	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](O)CCCC(=O)O[Si](C)(C)C(C)(C)C	4927.5	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@H](CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4799.0	Semi standard non polar	33892256
18-Carboxy-dinor-LTE4,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4971.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Carboxy-dinor-LTE4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xv-1119100000-55262482c3c4667acd5f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Carboxy-dinor-LTE4 GC-MS (3 TMS) - 70eV, Positive	splash10-0006-8500759000-31c773f8df2c7f8e0048	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Carboxy-dinor-LTE4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 10V, Positive-QTOF	splash10-05fr-1005900000-b4b6be43b987cd87e393	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 20V, Positive-QTOF	splash10-05bn-1419100000-023ed9a04e058585d82b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 40V, Positive-QTOF	splash10-00g3-4029000000-1c9031b45e84c4c5e3ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 10V, Negative-QTOF	splash10-00dl-0207900000-cbad47933e9081d722a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 20V, Negative-QTOF	splash10-0079-1219000000-4a15a90800247cb7bbd7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 40V, Negative-QTOF	splash10-000i-9302000000-b0d0e357f038327d49e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 10V, Positive-QTOF	splash10-00fr-0049300000-b39687f029b1e1aec6e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 20V, Positive-QTOF	splash10-052r-0039100000-271797088ca2c910f882	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 40V, Positive-QTOF	splash10-01di-4901000000-51399a8f591c0902444f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 10V, Negative-QTOF	splash10-0fkl-2309300000-95cee72d6c2e2b9c5bae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 20V, Negative-QTOF	splash10-000i-2219000000-5addba8bf0f72999a28f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Carboxy-dinor-LTE4 40V, Negative-QTOF	splash10-000i-4494000000-004e16265207eae7c155	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029145

KNApSAcK ID

Not Available

Chemspider ID

30776647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481489

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mizutani N: [Studies on the experimental allergic rhinitis induced by Japanese cedar pollen--role of cysteinyl leukotrienes in nasal allergic symptoms]. Yakugaku Zasshi. 2003 Jan;123(1):1-8. [PubMed:12607939 ]
Evans JF: Cysteinyl leukotriene receptors. Prostaglandins Other Lipid Mediat. 2002 Aug;68-69:587-97. [PubMed:12432945 ]
Hammarstrom S: Leukotrienes. Annu Rev Biochem. 1983;52:355-77. [PubMed:6311078 ]

Showing metabocard for 18-Carboxy-dinor-LTE4 (HMDB0012607)

MOL for HMDB0012607 (18-Carboxy-dinor-LTE4)

3D MOL for HMDB0012607 (18-Carboxy-dinor-LTE4)

3D SDF for HMDB0012607 (18-Carboxy-dinor-LTE4)

3D-SDF for HMDB0012607 (18-Carboxy-dinor-LTE4)

PDB for HMDB0012607 (18-Carboxy-dinor-LTE4)

3D PDB for HMDB0012607 (18-Carboxy-dinor-LTE4)

SMILES for HMDB0012607 (18-Carboxy-dinor-LTE4)

INCHI for HMDB0012607 (18-Carboxy-dinor-LTE4)

Structure for HMDB0012607 (18-Carboxy-dinor-LTE4)

3D Structure for HMDB0012607 (18-Carboxy-dinor-LTE4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra