Standard Compound Records

Database Entry: cq_00651

2D-Structure

3D-Structure

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Basic Information

Name:L-2-Aminoadipate;L-alpha-Aminoadipate;L-alpha-Aminoadipic acid;L-2-Aminoadipic acid;L-2-Aminohexanedioate
Synonyms:L-2-Aminoadipate;L-alpha-Aminoadipate;L-alpha-Aminoadipic acid;L-2-Aminoadipic acid;L-2-Aminohexanedioate;1118-90-7;Hexanedioic acid, 2-amino-, (S)-;alpha-Aminoadipate, L-;(2S)-2-aminoadipic acid;(2S)-2-aminohexanedioic acid;HMDB00510;
Molecular Weight:161.15584
Formula:C6H11NO4
CAS:1118-90-7;542-32-5
Isomeric SMILES:C(C[C@@H](C(=O)O)N)CC(=O)O
Canonical SMILES:C(CC(C(=O)O)N)CC(=O)O
InChI:InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Experimental Water Solubility:2.2 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:32.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.42 [Predicted by ALOGPS]; -3 [Predicted by PubChem via XLOGP]; -3.34 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00956
PubChem SID:742238
PubChem CID:92136
ChemIDplus:001118907
CHEBI:17082
HMDB:|HMDB00510|
PDB Component ID:|UN1|
MetaCyc ID:|CPD-468||L-2-AMINOHEXANEDIOATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00345 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00510||

HMDB_EXPERIMENTAL_HSQC: HMDB00510||

HMDB_PREDICTED_HNMR: HMDB00510 ||

HMDB_PREDICTED_CNMR: HMDB00510 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2211722,20,9,102233.0N_AN_AN_A
2C3221821,18,16,114455.5N_AN_AN_A
3C2201621,19,7,81119.0N_AN_AN_A
4C4181422,15,1366175.0N_AN_AN_A
5N161222,3,477N_AN_AN_AN_A
6C2191520,17,5,63335.8N_AN_AN_A
7O151118,21010N_AN_AN_AN_A
8O139181110N_AN_AN_AN_A
9C4171319,14,1255177.5N_AN_AN_A
10O141017,188N_AN_AN_AN_A
11O1281798N_AN_AN_AN_A
12H9621N_AN_A1.78N_AN_AN_A
13H10621N_AN_A1.78N_AN_AN_A
14H11722N_AN_A3.49N_AN_AN_A
15H7520N_AN_A1.56N_AN_AN_A
16H8520N_AN_A1.56N_AN_AN_A
17H5419N_AN_A2.23N_AN_AN_A
18H6419N_AN_A2.23N_AN_AN_A
19H3316N_AN_A8.81N_AN_AN_A
20H4316N_AN_A8.81N_AN_AN_A
21H2215N_AN_A12.35N_AN_AN_A
22H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00510||

C12N14 Mass data:161.068807847
C13N14 Mass data:167.088936873
C12N15 Mass data:162.06584274
C13N15 Mass data:168.085971767

Miscellanea

Order_Status:DONE
Organism:ago; ape; ava; bur; cal; cne; dame; dcgr; dcnb; ddha; ddi; dkla; dkwa; dmgr; dncr; dra; dsba; dsmi; dspd; dyli; etae; hma; hsa; lpl; map; mmu; nwi; pab; pai; pfu; pho; pto; rno; sai; sce; spo; sso; sto; tko; tth; ttj; bpm; dbmo; dcin; dfru; dtni; emte; esja; ko; nph; ptr; rru; xla; xtr; afer243159; aful2234; avar240292; baph198804; bhal86665; blic279010; bpse28450; bsui204722; cace1488; ceff196164; cjej195099; cper1502; ctep194439; ctet212717; deth61435; dpsy177439; dvul882; erum302405; fnuc190304; gkau235909; gmet269799; gsul35554; hduc233412; hmar272569; hsp64091; human; lxyl281090; mace188937; mbar269797; mcap243233; mlep1769; npha348780; nsp103690; nwin323098; paer178306; paer287; pcar338963; pgin242619; pint246198; ptor263820; rpal258594; rsph272943; sboy300268; sdys300267; sepi176280; spom246200; sthe292459; taci2303; tten119072; tthe300852; tvol50339; vpar223926; vvul216895; xaxo190486; xcam314565; zmob264203; meta; msme246196; saur93062; afm; ani; aor; bam; bbt; bra; dge; hwa; pic; sen
Location:Fridge C UW Box 1 J6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: