Standard Compound Records

Database Entry: cq_10439

2D-Structure

3D-Structure

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Basic Information

Name:indole-3-acetyl-asp;indole-3-acetyl-aspartic acid;indole-3-acetyl-aspartate
Synonyms:indole-3-acetyl-asp;indole-3-acetyl-aspartic acid;indole-3-acetyl-aspartate;2456-73-7;IAASP;Indoleacetylaspartate;Indolyl-3-aspartic acid;L-Aspartic acid, N-(1H-indol-3-ylacetyl)-;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]succinic acid;(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]butanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]butanedioic acid;(2S)-2-[[2-(1H-indol-3-yl)-1-oxo-ethyl]amino]butanedioic acid
Molecular Weight:290.27136
Formula:C14H14N2O5
CAS:2456-73-7
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O
InChI:InChI=1/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.23 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.37 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:3883186
PubChem CID:446620
ChemIDplus:002456737
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|INDOLE-3-ACETYL-ASP|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3262425,28,711122.0N_AN_AN_A
2C3252326,27,622120.0N_AN_AN_A
3C3282626,31,933119.0N_AN_AN_A
4C3272525,30,844111.0N_AN_AN_A
5C3222032,20,577123.0N_AN_AN_A
6C2333132,29,10,115534.5N_AN_AN_A
7C2343235,23,12,136639.2N_AN_AN_A
8C4312928,30,3299127.5N_AN_AN_A
9C4302827,31,201010136.5N_AN_AN_A
10C4323022,33,3188109.5N_AN_AN_A
11C3353334,24,21,14111150.4N_AN_AN_A
12C4292733,21,171212171.5N_AN_AN_A
13C4232134,18,151313177.5N_AN_AN_A
14C4242235,19,161414175.0N_AN_AN_A
15N201822,30,31515N_AN_AN_AN_A
16N211935,29,41616N_AN_AN_AN_A
17O181623,11818N_AN_AN_AN_A
18O191724,22020N_AN_AN_AN_A
19O1715291717N_AN_AN_AN_A
20O1513231918N_AN_AN_AN_A
21O1614242120N_AN_AN_AN_A
22H7726N_AN_A6.97N_AN_AN_A
23H6625N_AN_A7.13N_AN_AN_A
24H9928N_AN_A7.58N_AN_AN_A
25H8827N_AN_A7.34N_AN_AN_A
26H5522N_AN_A6.8N_AN_AN_A
27H101033N_AN_A3.32N_AN_AN_A
28H111033N_AN_A3.32N_AN_AN_A
29H121134N_AN_A2.595N_AN_AN_A
30H131134N_AN_A2.845N_AN_AN_A
31H141235N_AN_A4.79N_AN_AN_A
32H3320N_AN_A10.85N_AN_AN_A
33H4421N_AN_A8.32N_AN_AN_A
34H1118N_AN_A12.35N_AN_AN_A
35H2219N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:290.09027157
C13N14 Mass data:304.137239299
C12N15 Mass data:292.084341357
C13N15 Mass data:306.131309086

Miscellanea

Order_Status:DONE
Organism:ath_tair; meta
Location:Fridge C UW Box 6 G4
Isomer:
Salt:
Data Source:tair;biocyc
Similar Structure:|cq_13799|
Comments: