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Apocholic acid

Apocholic acid structure

CAS No:
641-81-6
Formula:
C24H38O4
Chemical Name:
Apocholic acid
Synonyms:
Chol-8(14)-en-24-oic acid,3,12-dihydroxy-,(3α,5β,12α)-;5β-Chol-8(14)-en-24-oic acid,3α,12α-dihydroxy-;5β-Chol-8(14)-enic acid,3α,12α-dihydroxy-;(3α,5β,12α)-3,12-Dihydroxychol-8(14)-en-24-oic acid;Apocholic acid;3α,12α-Dihydroxy-5β-chol-8(14)-en-24-oic acid;NSC 18170;NSC 31615;1162195-87-0;880259-04-1;908579-15-7

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Description

Apocholic acid is a cholanoid.

Apocholic acid Basic Attributes

Molecular Weight：

390.56

Exact Mass：

390.56

UNII：

MZW7515V5Z

NSC Number：

31615|18170

DSSTox ID：

DTXSID00214307

Characteristics

PSA：

77.8

XLogP3：

4.54210

Density：

1.17g/cm3

Melting Point：

173-174 °C

Boiling Point：

560.5ºC at 760 mmHg

Flash Point：

306.8ºC

Refractive Index：

1.567

Water Solubility：

0.8g/L(15 ºC)

Toxicity：

Reference value: Oral-mouse LD50: 4900 mg/kg

Flammability characteristics：

Flammable; burning produces irritating fumes

Collision Cross Section：

189.1 Å² [M-H]- [CCS Type: DT, Method: single field calibrated]|197.3 Å² [M-H2O-H]- [CCS Type: DT, Method: single field calibrated]|184.5 Å² [M+H-2H2O]+ [CCS Type: DT, Method: single field calibrated]|190.7 Å² [M+H-H2O]+ [CCS Type: DT, Method: single field calibrated]|201.4 Å² [M+HCOO]- [CCS Type: DT, Method: single field calibrated]|201.8 Å² [M+K-H+Cl]- [CCS Type: DT, Method: single field calibrated]|217.7 Å² [M+K-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|198.8 Å² [M+Na-H+Cl]- [CCS Type: DT, Method: single field calibrated]|202.4 Å² [M+Na-H+HCOO]- [CCS Type: DT, Method: single field calibrated]|202.4 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated]

Safety Information

wgk germany：

RTECS Number：

FZ5075000

Storage features：

Warehouse ventilated, low temperature and dry

Toxicity

Toxicity class：

moderately toxic

Apocholic acid Use and Manufacturing

Use Classification：

Lipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]

Computed Properties

Molecular Weight:390.6
XLogP3:3.5
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:390.27700969
Monoisotopic Mass:390.27700969
Topological Polar Surface Area:77.8
Heavy Atom Count:28
Complexity:670
Defined Atom Stereocenter Count:8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Apocholic acid

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Use and Manufacturing
Computed Properties
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Apocholic acid

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