Standard Compound Records

Database Entry: cq_01785

2D-Structure

3D-Structure

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Basic Information

Name:6-Aminopenicillanate;6-Aminopenicillanic acid
Synonyms:6-Aminopenicillanate;6-Aminopenicillanic acid;(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure;1203-85-6;4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,5R,6R)-;551-16-6;6-AMINOPENICILLANIC ACID;6-Aminopenicillamine acid;6-Apa;6-Aps;AI3-52557;Aminopenicillanic acid;EINECS 208-993-4;NSC 50071;Penicin;Penin;Phenacyl 6-aminopenicillinate;(2R,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Weight:216.25748
Formula:C8H12N2O3S
CAS:1203-85-6;551-16-6
Isomeric SMILES:CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
Canonical SMILES:CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
InChI:InChI=1/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1.11E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.60 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02954
PubChem SID:154380
PubChem CID:11082
ChemIDplus:000551166
CHEBI:30938
HMDB:
PDB Component ID:
MetaCyc ID:|6-AMINOPENICILLANATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00460 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N181223,25,201010N_AN_AN_AN_A
2C3231618,24,16,106669.9N_AN_A65.7
3C3251818,26,19,124472.5N_AN_A72.2
4C4201418,24,1455168.0N_AN_A170.8
5C3241723,20,17,113358.9N_AN_A58.9
6S161023,261414N_AN_AN_AN_A
7C4261925,16,21,228864.1N_AN_A67.1
8C4191325,15,1377175.0N_AN_A172.5
9O148201111N_AN_AN_AN_A
10N171124,2,399N_AN_AN_AN_A
11C1211526,4,5,61124.0N_AN_A31.7
12C1221526,7,8,92124.0N_AN_A27.4
13O15919,11212N_AN_AN_AN_A
14O137191312N_AN_AN_AN_A
15H10423N_AN_A4.47N_AN_AN_A
16H11524N_AN_A4.22N_AN_AN_A
17H12625N_AN_A4.72N_AN_AN_A
18H4321N_AN_A1.35N_AN_AN_A
19H5321N_AN_A1.35N_AN_AN_A
20H6321N_AN_A1.35N_AN_AN_A
21H7322N_AN_A1.35N_AN_AN_A
22H8322N_AN_A1.35N_AN_AN_A
23H9322N_AN_A1.35N_AN_AN_A
24H2217N_AN_A8.81N_AN_AN_A
25H3217N_AN_A8.81N_AN_AN_A
26H1115N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:216.056862952
C13N14 Mass data:224.083701654
C12N15 Mass data:218.050932738
C13N15 Mass data:226.077771441

Miscellanea

Order_Status:DONE
Organism:baa; ban; bar; bat; bba; bca; bce; bcz; bma; bps; bsu; btk; bur; cps; lic; lil; map; mca; oih; rba; reu; rfe; sth; syn; xcb; xcc; xcv; xoo; aba; ade; ava; bpm; bte; gbe; ko; nca; net; pen; pol; reh; rfr; rme; rru; rsp; rxy; sal; saz; sbo; sco; sdn; sil; sit; sus; xac; afer243159; aful2234; avar240292; babo262698; bbac264462; bmal243160; bpse28450; caulo; cper1502; gvio251221; hmar272569; lint189518; llac1360; mcap243233; neur228410; nmul323848; nsp103690; oihe182710; paer178306; paer287; pmar74547; psp117; ptor263820; reut264198; rfel315456; rsph272943; saur158878; saur196620; save227882; scoe1902; sepi176280; ssol2287; sthe292459; tthe300852; xaxo190486; dge; hne; mmr; pau; rde; sah; saj; slo; stp; tet; xom
Location:Fridge C UW Box 3 F2
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: