[(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-yl)oxy]({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

• ChemBase编号: 127182
• 分子式: C106H175O9P
• 平均质量: 1624.492061
• 单一同位素质量: 1623.29737381
• SMILES: CC(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(OP(=O)(OCCC(CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C)O)C(C(C1O)O)O
• InChI: InChI=1S/C106H175O9P/c1-82(2)41-22-42-83(3)43-23-44-84(4)45-24-46-85(5)47-25-48-86(6)49-26-50-87(7)51-27-52-88(8)53-28-54-89(9)55-29-56-90(10)57-30-58-91(11)59-31-60-92(12)61-32-62-93(13)63-33-64-94(14)65-34-66-95(15)67-35-68-96(16)69-36-70-97(17)71-37-72-98(18)73-38-74-99(19)75-39-76-100(20)77-40-78-101(21)79-80-113-116(111,112)115-106-105(110)104(109)103(108)102(81-107)114-106/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,101-110H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-81H2,1-21H3,(H,111,112)
• InChIKey: IPAOLVGASNLKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-yl)oxy]({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
• IUPAC传统名: dolichol monophosphate mannose
• 别名: Dolichol monophosphate mannose

登记号

• PubChem SID: 162221504
• PubChem CID: 22572551; 6434507
• 维基百科标题: Dolichol_monophosphate_mannose

理论计算性质

• Acid pKa: 1.6167555
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 28.104202
• LogD (pH = 7.4): 28.091108
• Log P: 30.467344
• 摩尔折射率: 521.9502 cm^3
• 极化性: 199.14351 Å^3
• 极化表面积: 145.91 Å^2
• 可自由旋转的化学键: 64
• 里宾斯基五规则: false