Standard Compound Records

Database Entry: cq_06487

2D-Structure

3D-Structure

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Basic Information

Name:Benzylsuccinate;D,L-Benzylsuccinic Acid
Synonyms:Benzylsuccinate;D,L-Benzylsuccinic Acid;884-33-3;Benzylsuccinic acid;Butanedioic acid, (phenylmethyl)-;NSC 20708;2-benzylsuccinic acid;2-benzylbutanedioic acid;(R)-2-Benzylsuccinate;(R)-2-benzylsuccinic acid
Molecular Weight:208.21058
Formula:C11H12O4
CAS:884-33-3
Isomeric SMILES:C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
Canonical SMILES:C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
InChI:InChI=1/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:1.47 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.43 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09816
PubChem SID:672282
PubChem CID:3858
ChemIDplus:000884333
CHEBI:16054
HMDB:
PDB Component ID:
MetaCyc ID:|BENZYLSUCCINATE|
UM-BBD ID:|c0340|
BMRB ID:|benzylsuccinic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00709 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171318,19,311126.0N_AN_AN_A
2C3181417,20,422129.0N_AN_AN_A
3C3191417,21,532129.0N_AN_AN_A
4C3201518,24,644128.0N_AN_AN_A
5C3211519,24,754128.0N_AN_AN_A
6C2262024,27,10,116637.0N_AN_AN_A
7C2251927,22,8,97737.0N_AN_AN_A
8C4241820,21,2688138.0N_AN_AN_A
9C3272126,25,23,129944.0N_AN_AN_A
10C4221625,15,131010177.5N_AN_AN_A
11C4231727,16,141111178.5N_AN_AN_A
12O151122,11212N_AN_AN_AN_A
13O161223,21414N_AN_AN_AN_A
14O139221312N_AN_AN_AN_A
15O1410231514N_AN_AN_AN_A
16H10726N_AN_A2.655N_AN_AN_A
17H11726N_AN_A2.905N_AN_AN_A
18H8625N_AN_A2.335N_AN_AN_A
19H9625N_AN_A2.585N_AN_AN_A
20H12827N_AN_A3.07N_AN_AN_A
21H3317N_AN_A7.26N_AN_AN_A
22H4418N_AN_A7.24N_AN_AN_A
23H5419N_AN_A7.24N_AN_AN_A
24H6520N_AN_A7.29N_AN_AN_A
25H7521N_AN_A7.29N_AN_AN_A
26H1115N_AN_A12.35N_AN_AN_A
27H2216N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:208.073558874
C13N14 Mass data:219.110462089
C12N15 Mass data:208.073558874
C13N15 Mass data:219.110462089

Miscellanea

Order_Status:DONE
Organism:bbr; eba; map; ko; asp76114; bbro518; bhal86665; bjap224911; bpar519; bper520; bpse28450; cace1488; ceff196164; gkau235909; hsp64091; lpne272624; lxyl281090; mlep1769; mlot381; nfar247156; oihe182710; pcar338963; ppro298386; rsph272943; save227882; scoe1902; spyo186103; sthe264199; sthe299768; tthe300852; tvol50339; xaxo190486; xcam314565; ypes632; ypse273123
Location:Fridge C UW Box 5 J4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:|cq_12364|
Comments: