Standard Compound Records

Database Entry: cq_03426

2D-Structure

3D-Structure

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Basic Information

Name:Abietate;Abietic acid
Synonyms:Abietate;Abietic acid;1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-;1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl- )-;10248-55-2;13-Isopropylpodocarpa-7,13-dien-15-oic acid;13463-98-4;14351-66-7;23250-44-4;514-10-3;66104-40-3;66104-41-4;67816-10-8;6798-76-1;7,13-Abietadien-18-oic acid;72452-62-1;ABIETIC ACID;AI3-17273;Abietic acid, technical;CCRIS 3183;EINECS 208-178-3;Kyselina abietova [Czech];NSC 25149;Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-;Sylvic acid;l-Abietic acid;(1S,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid;(1S,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Molecular Weight:302.451
Formula:C20H30O2
CAS:10248-55-2;13463-98-4;14351-66-7;23250-44-4;514-10-3;66104-40-3;66104-41-4;67816-10-8;6798-76-1;72452-62-1
Isomeric SMILES:CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
Canonical SMILES:CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
InChI:InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Experimental Water Solubility:48.4 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.46 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06087
PubChem SID:153856
PubChem CID:10569
ChemIDplus:000514103
CHEBI:28987
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-8694|
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
1C1412552,13,14,153321.2N_AN_AN_A
2H291449N_AN_A1.93N_AN_AN_A
3H301550N_AN_A1.76N_AN_AN_A
4O321735,12121N_AN_AN_AN_A
5C1402451,10,11,124420.9N_AN_AN_A
6C4352032,51,311818181.0N_AN_AN_A
7C4523641,50,47,49191939.3N_AN_AN_A
8C3503430,52,51,42171747.6N_AN_AN_A
9C2473152,45,26,27101039.2N_AN_AN_A
10C4513540,35,50,46202046.8N_AN_AN_A
11C2452947,46,22,235518.7N_AN_AN_A
12C2463051,45,24,25111137.5N_AN_AN_A
13C4362134,49,331515135.5N_AN_AN_A
14C3341936,42,377124.0N_AN_AN_A
15C3493329,52,36,44161651.3N_AN_AN_A
16C2422650,34,16,179923.5N_AN_AN_A
17C4372233,43,481414146.0N_AN_AN_A
18C3331836,37,21212122.5N_AN_AN_A
19C2432737,44,18,196626.6N_AN_AN_A
20C2442849,43,20,218824.6N_AN_AN_A
21C3483237,38,39,28131334.8N_AN_AN_A
22C1382348,4,5,61121.9N_AN_AN_A
23C1392348,7,8,92121.9N_AN_AN_A
24O3116352221N_AN_AN_AN_A
25H13641N_AN_A1.16N_AN_AN_A
26H14641N_AN_A1.16N_AN_AN_A
27H15641N_AN_A1.16N_AN_AN_A
28H10540N_AN_A1.29N_AN_AN_A
29H11540N_AN_A1.29N_AN_AN_A
30H12540N_AN_A1.29N_AN_AN_A
31H261247N_AN_A1.235N_AN_AN_A
32H271247N_AN_A1.485N_AN_AN_A
33H221045N_AN_A1.39N_AN_AN_A
34H231045N_AN_A1.49N_AN_AN_A
35H241146N_AN_A1.505N_AN_AN_A
36H251146N_AN_A1.755N_AN_AN_A
37H16742N_AN_A1.795N_AN_AN_A
38H17742N_AN_A2.045N_AN_AN_A
39H18843N_AN_A1.91N_AN_AN_A
40H19843N_AN_A2.01N_AN_AN_A
41H20944N_AN_A1.205N_AN_AN_A
42H21944N_AN_A1.455N_AN_AN_A
43H281348N_AN_A2.52N_AN_AN_A
44H4438N_AN_A1.11N_AN_AN_A
45H5438N_AN_A1.11N_AN_AN_A
46H6438N_AN_A1.11N_AN_AN_A
47H7439N_AN_A1.11N_AN_AN_A
48H8439N_AN_A1.11N_AN_AN_A
49H9439N_AN_A1.11N_AN_AN_A
50H1132N_AN_A12.35N_AN_AN_A
51H3334N_AN_A5.5N_AN_AN_A
52H2233N_AN_A5.75N_AN_AN_A

Mass Spectra related

C12N14 Mass data:302.224580207
C13N14 Mass data:322.291676963
C12N15 Mass data:302.224580207
C13N15 Mass data:322.291676963

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 4 F6
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: