Standard Compound Records

Database Entry: cq_10845

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Traumatic acid
Synonyms:dodec-2t-enedioic acid;dodec-2-enedioic acid;trans-traumatic acid;2-dodecendioic acid;dodec-2c-enedioic acid;(Z)-2- dodecenedioic acid;Traumatic acid;1-Decene-1,10-dicarboxylic acid;124-00-5;2-Dodecenedioic acid;NSC8125;(E)-dodec-2-enedioic acid;HMDB00933;
Molecular Weight:228.2848
Formula:C12H20O4
CAS:6402-36-4;124-00-5
Isomeric SMILES:C(CCCCC(=O)O)CCC\C=C\C(=O)O
Canonical SMILES:C(CCCCC(=O)O)CCCC=CC(=O)O
InChI:InChI=1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7-
Experimental Water Solubility:
Predicted Water Solubility:0.071 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.178 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.96 [MEYLAN,WM & HOWARD,PH (1995)]; 2.96 [Predicted by ALOGPS]; 3.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:73836
PubChem CID:5354373
ChemIDplus:
CHEBI:
HMDB:|HMDB00933|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00933||

HMDB_PREDICTED_HNMR: HMDB00933 ||

HMDB_PREDICTED_CNMR: HMDB00933 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O241628,21515N_AN_AN_AN_A
2O231526,11313N_AN_AN_AN_A
3O2214281615N_AN_AN_AN_A
4O2113261413N_AN_AN_AN_A
5C2362835,34,19,204429.3N_AN_AN_A
6C2352736,33,17,182229.7N_AN_AN_A
7C2342636,32,15,166629.0N_AN_AN_A
8C2332535,31,13,141129.7N_AN_AN_A
9C2322434,30,11,128824.7N_AN_AN_A
10C2312333,29,9,103329.6N_AN_AN_A
11C2302232,28,7,8101036.1N_AN_AN_A
12C2292131,27,5,65527.1N_AN_AN_A
13C4282024,22,301212177.5N_AN_AN_A
14C4261823,21,251111170.5N_AN_AN_A
15C3271929,25,477152.5N_AN_AN_A
16C3251726,27,399120.5N_AN_AN_A
17H2224N_AN_A12.35N_AN_AN_A
18H1123N_AN_A12.55N_AN_AN_A
19H191236N_AN_A1.29N_AN_AN_A
20H201236N_AN_A1.29N_AN_AN_A
21H171135N_AN_A1.29N_AN_AN_A
22H181135N_AN_A1.29N_AN_AN_A
23H151034N_AN_A1.29N_AN_AN_A
24H161034N_AN_A1.29N_AN_AN_A
25H13933N_AN_A1.29N_AN_AN_A
26H14933N_AN_A1.29N_AN_AN_A
27H11832N_AN_A1.56N_AN_AN_A
28H12832N_AN_A1.56N_AN_AN_A
29H9731N_AN_A1.33N_AN_AN_A
30H10731N_AN_A1.33N_AN_AN_A
31H7630N_AN_A2.23N_AN_AN_A
32H8630N_AN_A2.23N_AN_AN_A
33H5529N_AN_A1.96N_AN_AN_A
34H6529N_AN_A1.96N_AN_AN_A
35H4427N_AN_A6.41N_AN_AN_A
36H3325N_AN_A5.94N_AN_AN_A

Mass Spectra related

C12N14 Mass data:228.13615913
C13N14 Mass data:240.176417184
C12N15 Mass data:228.13615913
C13N15 Mass data:240.176417184

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 B1
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: