기본 정보
- CAS
137636-98-7- 표준 SMILES
CC(=O)NC1C(OCC2OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(OC5(C(=O)O)CC(C(O)C(O)CO)C(NC(C)=O)C(O)O5)C4O)C3NC(C)=O)C2O)OC(CO)C(OC2OC(COC3(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C(O)C(O)C2O)C1O- InChIKey
UUZWLWYXBNTJDG-UHFFFAOYSA-N- 분자식
- C62H102N4O47
- 평균 분자량
- 1,655.5 g/mol
- 단동위원소 질량
- 1,654.5714364
이름 및 식별자
- 우선 이름
- Disialyllacto-N-hexaose I
- IUPAC
- 5-acetamido-2-[2-[3-acetamido-2-[2-[[3-acetamido-5-[6-[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
- 영어명
- 5-acetamido-2-[2-[3-acetamido-2-[2-[[3-acetamido-5-[6-[[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
- 분자식
- C62H102N4O47
- 분자량
- 1655.47
이름 및 동의어
Disialyllacto-N-hexaose I137636-98-7DSLNH-ISCHEMBL29454804DTXSID90628636OD64737O-(N-Acetyl-a-neuraminosyl)-(2?3)-O-b-D-galactopyranosyl-(1?3)-O-2-acetamido-2-deoxy-b-D-glucopyranosyl-(1?3)-O-[O-(N-acetyl -a-neuraminosyl)-(2?6)-O-b-D-galactopyranosyl-(1?4)-2-acetamido)-2-deoxy-b-D-glucopyranosyl-(1?6)]-O-b-D-galactopyranoO-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)- D-GlucoseO-(N-acetyl-alpha-neuraminosyl)-(2->3)-O-beta-delta-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->6)-O-beta-delta-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)- D-Glucose
물성
구조 계산 물성
- XLogP
- -17.7
- 극성 표면적
- 823 Ų
- 수소 결합 공여자 수
- 30
- 수소 결합 수용자 수
- 47
- 회전 가능 결합 수
- 36
- 무거운 원자 수
- 113
- 형식 전하
- 0
- 복잡도
- 3,090
실험 및 물리화학적 성질
Physical DescriptionSolid
물리화학적 성질
- 끓는 점
- 1910.5 · 1910.5±65.0 °C(Predicted)
- 밀도
- 1.77 · 1.77±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.92 · 1.92±0.70(Predicted)
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