Basic information
- CAS
136379-59-4- Standard SMILES
CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O- InChIKey
CPCRJSQNWHCGOP-KUHXKYQKSA-N- Molecular formula
- C34H59NO14
- Average molar mass
- 705.8 g/mol
- Monoisotopic mass
- 705.39355556
Overview
Fumonisin B3 is a fumonisin.
Names & identifiers
- Preferred name
- 2-[2-[(5R,6R,7S,9S,11R,18R,19S)-19-amino-6-(3-carboxy-5-hydroxy-5-oxopentanoyl)oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
- IUPAC
- 2-[2-[(5R,6R,7S,9S,11R,18R,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
- English name
- 2-[[(5R,6R,7S,9S,11R,18R,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11 ,18-dihydroxy-5,9-dimethyl-icosan-7-yl]oxycarbonylmethyl]butanedioic a cid
- Molecular formula
- C34H59NO14
- Molecular weight
- 0
Names & synonyms
1,2,3-Propanetricarboxylicacid,1,1'-[(1S,2R)-1-[(2S,4R,11S,12R)-12-amino-4,11-dihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl]esterCCRIS 4435SCHEMBL29391907CHEBI:1691721,2,3-Propanetricarboxylic acid, 1,1'-((1S,2R)-1-((2S,4R,11S,12R)-12-amino-4,11-dihydroxy-2-methyltridecyl)-2-((1R)-1-methylpentyl)-1,2-ethanediyl) ester2-[2-[(5R,6R,7S,9S,11R,18R,19S)-19-amino-6-(3-carboxy-5-hydroxy-5-oxopentanoyl)oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acidDB-2269942-[2-[(5R,6R,7S,9S,11R,18R,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acidFB3Fumonisin B3 solutionFumonisine B3 in AcetonitrileFumonisin B3 solution
Show more names
Fumonisin B3 50ug/ml in ACN:H2O 1:1Fumonisine B3 in Acetonitrile:Water=1:11,2,3-Propanetricarboxylic acid, 1,1[1-(12-amino-9,11-dihydroxy-2-methyl-tridecyl)-2-(1-methylpentyl)-1,2-ethane-diyl]ester
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 268 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 31
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,040
Experimental & physicochemical properties
Collision Cross Section
258 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
259.99 Ų [M-H]-
Physicochemical properties
- Flash point
- 6 ℃ · 6℃
- storage temp.
- -20 °C · -20°C
- solubility
- water: soluble
- Water Solubility
- water: soluble
- BRN
- 8181181 · 8181181
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- InChIKey
- CPCRJSQNWHCGOP-ZBUYIUKQSA-N
- SMILES
- CCCC[C@@H](C)[C@@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)CC(CC(O)=O)C(O)=O
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- ridadr
- UN 1648 3 / PGII
- hs_code
- 30029090
- risk_code
- 11-20/21/22-36
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 16-26-36/37
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H225-H319
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2
- Precautionary statements
- P210-P305+P351+P338-P370+P378-P403+P235
Chemistry & industry
Applications
UsesFumonisin B3 may be used as a reference standard for the determination of the analyte in food supplements using liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS).', 'Fumonisin B3 solution was used as analytical standard in determination of fumonisins in stored whe at samples by HPLC analysis. It may be used as analytical standard in determination of fumonisins B1, B2, and B3 and hydrolyzed fumonisin B1 in corn containing foods.', 'Refer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
Suppliers11 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
武汉研哲科技有限公司15527250409 · [email protected]
四川恒诚致远生物科技有限公司18113192475 18113192475 · [email protected]
常州翔龙医药科技有限公司18661161657 · [email protected]
南京世洲生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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