기본 정보
- 표준 SMILES
CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC- InChIKey
JVUUYJGQIVCMIU-ZODGSCPMSA-N- 분자식
- C96H176N2O38P2
- 평균 분자량
- 2,028.4 g/mol
- 단동위원소 질량
- 2,027.1376331
개요
(KDO)2-(lauroyl)-lipid IVA is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-(lauroyl)-lipid IVA(6-).
이름 및 식별자
- 우선 이름
- (KDO)2-(lauroyl)-lipid IVA
- IUPAC
- (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
이름 및 동의어
(KDO)2-(lauroyl)-lipid IVALauroyl-KDO2-lipid IV(A)Dodecanoyl-KDO2-lipid IV(A)SCHEMBL30183395CHEBI:27422DTXSID801343594C06251Q271031213-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-(dodecanoyloxy)tetradecanamido]-4-O-phosphono-beta-D-glucopyranosyl-(1->6)-2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-[(3R)-3-hydroxytetradecanamido]-1-O-phosphono-alpha-D-glucopyranose
데이터베이스 식별자
- PubChem CID
- 25201427
- DTXSID
DTXSID801343594- ChEBI
CHEBI:27422- Nikkaji
- J2.761.781F
물성
구조 계산 물성
- XLogP
- 15.9
- 극성 표면적
- 632 Ų
- 수소 결합 공여자 수
- 19
- 수소 결합 수용자 수
- 38
- 회전 가능 결합 수
- 84
- 무거운 원자 수
- 138
- 형식 전하
- 0
- 복잡도
- 3,410
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