Standard Compound Records

Database Entry: cq_01188

2D-Structure

3D-Structure

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Basic Information

Name:Rosmarinate
Synonyms:Rosmarinate;537-15-5;C01850;(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)acryloyl]oxy-propanoic acid;(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid;(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-1-oxo-prop-2-enoxy]propanoic acid
Molecular Weight:360.31484
Formula:C18H16O8
CAS:537-15-5
Isomeric SMILES:C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O)O
Canonical SMILES:C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InChI:InChI=1/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0419 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.57 [Predicted by ALOGPS]; 2.246 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01850
PubChem SID:4967
PubChem CID:639655
ChemIDplus:
CHEBI:17226
HMDB:|HMDB03572|
PDB Component ID:
MetaCyc ID:|ROSMARINATE||CPD-6981|
UM-BBD ID:
BMRB ID:|rosmarinic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00403 || expnmr_00662 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3302927,40,1122121.5N_AN_A121.9
2C3292826,39,1011120.5N_AN_A123.2
3C3272630,36,855117.0N_AN_A116.4
4C3262529,35,744117.0N_AN_A116.6
5C3323140,38,1388114.5N_AN_A117.7
6C3313039,37,1277113.5N_AN_A115.3
7C2414040,42,14,159937.6N_AN_A38.0
8C3282725,39,933145.0N_AN_A147.8
9C3252428,33,666116.0N_AN_A114.5
10C4403930,32,411111133.5N_AN_A129.4
11C4393829,31,281010129.0N_AN_A127.8
12C4363527,38,211313144.5N_AN_A145.4
13C4353426,37,201212146.5N_AN_A149.8
14C4383732,36,231515147.0N_AN_A146.2
15C4373631,35,221414147.0N_AN_A146.9
16C3424141,34,24,16161675.0N_AN_A74.7
17C4333225,17,241717166.5N_AN_A168.5
18C4343342,19,181818173.0N_AN_A173.5
19O212036,32020N_AN_AN_AN_A
20O201935,21919N_AN_AN_AN_A
21O232238,52222N_AN_AN_AN_A
22O222137,42121N_AN_AN_AN_A
23O191834,12424N_AN_AN_AN_A
24O1716332323N_AN_AN_AN_A
25O1817342524N_AN_AN_AN_A
26O242342,332626N_AN_AN_AN_A
27H141441N_AN_A2.935N_AN_A3.0
28H151441N_AN_A3.185N_AN_A3.09
29H161542N_AN_A5.22N_AN_A5.17
30H111130N_AN_A6.51N_AN_A6.60
31H101029N_AN_A6.79N_AN_A6.95
32H8827N_AN_A6.51N_AN_A6.69
33H7726N_AN_A6.51N_AN_A6.77
34H131332N_AN_A6.42N_AN_A6.74
35H121231N_AN_A7.17N_AN_A7.04
36H9928N_AN_A7.64N_AN_A7.54
37H6625N_AN_A6.39N_AN_A6.26
38H3321N_AN_A9.83N_AN_AN_A
39H2220N_AN_A9.83N_AN_AN_A
40H5523N_AN_A9.83N_AN_AN_A
41H4422N_AN_A9.83N_AN_AN_A
42H1119N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:360.08451749
C13N14 Mass data:378.144904571
C12N15 Mass data:360.08451749
C13N15 Mass data:378.144904571

Miscellanea

Order_Status:DONE
Organism:map; ko; meta
Location:Fridge C UW Box 2 G3
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:|cq_07154|
Comments: