Abietic acid


PubChem CID 10569
Molecular Formula C20H30O2
Structure Compound Image
Synonyms
ABIETIC ACID
514-10-3
Sylvic acid
Abietate
l-Abietic acid
Rosin Acid
7,13-Abietadien-18-oic acid
Kyselina abietova
13-Isopropylpodocarpa-7,13-dien-15-oic acid
CCRIS 3183
Abietic acid, technical
Abietinic acid
EINECS 208-178-3
NSC 25149
UNII-V3DHX33184
(-)-Abietic acid
CHEBI:28987
AI3-17273
Abieta-7,13-dien-18-oic acid
V3DHX33184
8050-09-7
Abietic Acid, >95%
MFCD03423567
NSC-25149
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic 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)-
DTXSID7022047
NSC25149
Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-
Abietic Acid, 75%
NCGC00166273-01
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
abieta-7,13-dien-18-oate
Kyselina abietova [Czech]
Abietic acid dimer
(1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
(1R,4AR,4BR,10AR)-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-1-PHENANTHRENECARBOXYLIC ACID
15522-12-0
Colophonium
Kolophonium
Highrosin
Shiragiku rosin
Yellow resin
Rondis R
WW Wood rosin
Rosin WW
Hongkong rosin WW
Levamisole resinate
AbietinsA currencyure
Rosin [USP]
Bandis G100
Abietic acid, 90%
Caswell No. 667
BALS 3A
DSSTox_CID_2047
ABIETIC ACID [MI]
DSSTox_RID_82575
DSSTox_GSID_47831
SCHEMBL28888
CHEMBL71893
Podocarpa-7, 13-isopropyl-
DTXCID202047
EM 3
UNII-88S87KL877
RSWGJHLUYNHPMX-ONCXSQPRSA-
BCP14376
EINECS 232-475-7
Tox21_112386
BDBM50442901
KE 709
NSC154789
Podocarpa-7, 13-isopropyl-, dimer
s5122
AKOS016036412
88S87KL877
Abietic acid, technical, ~75% (GC)
CCG-267495
EPA Pesticide Chemical Code 067205
LMPR0104050001
NSC-154789
(5beta)-abieta-7,13-dien-18-oic acid
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl- )-
1ST40139
AS-35301
DA-50090
NCI60_002007
NS00075578
10248-55-2
C06087
EC 232-475-7
EN300-1699654
A871292
Q321068
WLN: L B666 EU GUTJ A1 EY1&1 KVQ K1
C32BF2BB-9F97-4AF5-8F5E-06BC0EA97E83
F8881-8980
Z1954802293
Abietic acidColeonol; colforsina; colforsine; colforsinum; Boforsin
1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R-(1ALPHA,4ABETA,4BALPHA,10A.ALPHA)).-
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl-)-
1-Phenanthrenecarboxylic acid,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-
A9H
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

Computed Descriptors


IUPAC Name (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
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=1S/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
InChIKey RSWGJHLUYNHPMX-ONCXSQPRSA-N

Computed Properties

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Molecular Weight 302.5 g/mol
XLogP3 4.8
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
Exact Mass 302.225
Monoisotopic Mass 302.225
Topological Polar Surface Area 37.3
Heavy Atom Count 22
Formal Charge 0
Complexity 542
Isotope Atom Count 0
Defined Atom Stereocenter Count 4
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

Annotation

  • D000975 - Antioxidants
  • D016166 - Free Radical Scavengers|D002317 - Cardiovascular Agents|D006401 - Hematologic Agents
  • D005343 - Fibrinolytic Agents|D020011 - Protective Agents
  • D000975 - Antioxidants|D050299 - Fibrin Modulating Agents
  • 2 pairs of Verified P450 and Abietic acid


    Insect Gene Symbol Validation Reference
    Dendroctonus ponderosae CYP6BW1 X
    Dendroctonus ponderosae CYP6BW3 X