Skip Navigation
ChemIDplus A TOXNET DATABASE Lite•Browse•Advanced

Substance Name: Ambrein
RN: 473-03-0
UNII: 1N9JB373FJ
InChIKey: BIADSXOKHZFLSN-RMCJHQKMSA-N

Note

  • A degraded triterpene; ambrein, cholesterol and benzoic acid are major components of ambergris; from intestinal secretion of sperm blue whale (Pyseter carodon).

Molecular Formula

  • C30-H52-O

Molecular Weight

  • 428.7333
 

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Regulatory Agencies (Superlist Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Ambrein

Synonyms

  • (E)-Ambra-13,18(28)-dien-8-ol
  • Ambrein
  • BRN 3655411
  • EINECS 207-460-3
  • UNII-1N9JB373FJ

Systematic Names

  • 1-(6-(2,2-Dimethyl-6-methylenecyclohexyl)-4-methylhex-3-enyl)decahydro-2,5,5,8a-tetramethyl-2-naphthol
  • 2-Naphthalenol, 1-((3E)-6-((1S)-2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-
  • 2-Naphthalenol, 1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)decahydro-2,5,5,8a-tetramethyl-, (1theta-(1alpha(E(S)),2beta,4abeta,8aalpha))-
  • 2-Naphthalenol, decahydro-1-(6-(2,2-dimethyl-6-methylenecyclohexyl)-4-methyl-3-hexenyl)-2,5,5,8a-tetramethyl-, (1R-(1-alpha(E(S*)),2-beta,4a-beta,8a-alpha))-
  • Ambra-13,18(28)-dien-8-ol, (7CI)
  • Ambra-13,18(28)-dien-8-ol, (E)- (8CI)

Registry Numbers

CAS Registry Number

  • 473-03-0

FDA UNII

  • 1N9JB373FJ

System Generated Number

  • 0000473030

Structure Descriptors

InChI

1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1

InChIKey

BIADSXOKHZFLSN-RMCJHQKMSA-N

Smiles

C\C(=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)\CC[C@@H]3C(=C)CCCC3(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 7500mg/kg (7500mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Japanese Journal of Pharmacology. Vol. 60, Pg. 67, 1992.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 11.68 (none)   EST
Water Solubility 6.90E-07 mg/L 25 EST
Vapor Pressure 7.35E-11 mm Hg 25 EST
Henry's Law Constant 7.80E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.77E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.