Basic information
- CAS
638-95-9- Standard SMILES
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12- InChIKey
FSLPMRQHCOLESF-SFMCKYFRSA-N- Molecular formula
- C30H50O
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.38616621
Overview
Alpha-amyrin is a pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an ursane.
Names & identifiers
- Preferred name
- Alpha-Amyrin
- IUPAC
- (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
- English name
- alpha-Amyrin
- Molecular formula
- C30H50O
- Molecular weight
- 426.73
Names & synonyms
alpha-Amyrin638-95-9Viminalolalpha-Amyrine5alpha-urs-12-en-3beta-ol(3beta)-urs-12-en-3-ol30ZAG40J8N(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-olCHEBI:10213DTXSID701025612NSC-1147874,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
Show more names
α-AmyrineUrs-12-en-3β-ol, Viminalolα-Amyrine-AmyrinAMYRIN, A-alfa-Amyrinα-Amyrin-RM
RefChem:27236DTXCID801509877211-352-1Urs-12-en-3beta-ola-amyrinCHEMBL455357.alpha.-Amyrenol(3.beta.)-Urs-12-en-3-ol
Database identifiers
- CAS
638-95-9
Properties
Computed structural properties
- XLogP
- 9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 779
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
Physicochemical properties
- Melting point
- 178 · 178-183°C
- alpha
- 17 · D17 +91.6° (c = 1.3 in benzene)
- Boiling point
- 0.7 · bp0.7 243°
- Density
- 0.96 · 0.9600 (rough estimate)
- refractive index
- 1.491 · 1.4910 (estimate)
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 15.18 · 15.18±0.70(Predicted)
- color
- White to off-white
- optical activity
- 93.3 · +93.3 (c 5.55, C6H6)
- BRN
- 1916550 · 1916550
- Major Application
- food and beverages
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Usesa-Amyrin is a natural chemical compound of the triterpene class. It is a pentacyclic triterpenol widely distributed in nature and has been isolated from a variety of plant sources such as epicuticular wax.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
济南药德生物科技有限公司17805033575; 17805033575 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
南京普怡生物科技有限公司13814510036 · [email protected]
艾吉析科技（上海）有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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