Ncgc00188939-01

Structural Information

Molecular Formula

C₂₀₅H₃₆₆N₃O₁₁₇P₅

SMILES

CCCCCCCCCCCCCCCC1[C@H](OC([C@H]([C@@H]1OC(=O)CC(CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(CC([C@H](C(O3)C(CO)O)O[C@H]4[C@@H](C([C@@H](C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)O[C@@H]5[C@@H](C([C@@H](C(O5)C(CO[C@@H]6[C@@H](C([C@](CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]7C(C([C@@H](C(O7)CO[C@@H]8C(C([C@H](C(O8)CO)O)O)O)O)O[C@@H]9C(C([C@H](C(O9)CO)O)O)O[C@@H]1C(C([C@@H](C(O1)CO)O[C@@H]1C(C([C@H](C(O1)CO)O)OC1[C@@H](C(C([C@@H](O1)C)O[C@@H]1C(C([C@@H](C(O1)CO)O)O[C@@H]1C(C[C@H](C(O1)C)O)O)O[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)O)O)O[C@@H]1[C@H](C([C@@H](C(O1)CO)O)O)NC(=O)C)O)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CP(=O)(O)O

InChI

InChI=1S/C205H366N3O117P5/c1-10-16-22-28-34-40-42-43-45-50-55-61-67-73-109-130(101-326(269,270)271)292-127(147(245)164(109)302-135(235)78-106(222)70-64-58-52-46-36-30-24-18-12-3)98-283-186-138(208-132(232)79-107(71-65-59-53-47-37-31-25-19-13-4)290-133(233)74-68-62-56-49-39-33-27-21-15-6)173(303-136(236)80-108(72-66-60-54-48-38-32-26-20-14-5)291-134(234)75-69-63-57-51-44-41-35-29-23-17-11-2)172(322-327(272,273)274)129(301-186)100-286-203(199(262)263)84-119(318-205(201(266)267)83-118(144(242)166(320-205)114(227)86-210)317-204(200(264)265)82-112(225)139(237)165(319-204)113(226)85-209)171(169(321-203)116(229)88-212)308-194-161(259)178(182(167(305-194)115(228)87-211)324-330(280,281)325-329(278,279)287-77-76-206)313-195-160(258)177(181(323-328(275,276)277)168(306-195)117(230)97-282-188-162(260)184(261)202(268,102-285-188)131(231)96-220)312-193-159(257)175(148(246)128(300-193)99-284-189-154(252)150(248)141(239)121(90-214)294-189)310-196-179(152(250)143(241)123(92-216)297-196)315-197-180(314-187-137(207-105(9)221)149(247)140(238)120(89-213)293-187)157(255)170(126(95-219)299-197)307-192-158(256)174(145(243)124(93-217)296-192)309-190-156(254)153(251)163(104(8)289-190)304-198-183(316-191-155(253)151(249)142(240)122(91-215)295-191)176(146(244)125(94-218)298-198)311-185-111(224)81-110(223)103(7)288-185/h103-104,106-131,137-198,209-220,222-231,237-261,268H,10-102,206H2,1-9H3,(H,207,221)(H,208,232)(H,262,263)(H,264,265)(H,266,267)(H,278,279)(H,280,281)(H2,269,270,271)(H2,272,273,274)(H2,275,276,277)/t103?,104-,106?,107?,108?,109?,110+,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130+,131?,137-,138-,139+,140+,141-,142-,143-,144+,145-,146+,147+,148+,149?,150?,151?,152?,153?,154?,155?,156+,157?,158?,159?,160+,161+,162+,163?,164+,165?,166?,167?,168?,169?,170+,171+,172+,173?,174?,175?,176?,177?,178?,179?,180?,181+,182+,183?,184?,185+,186+,187+,188-,189-,190?,191+,192+,193+,194-,195+,196+,197+,198+,202-,203+,204+,205+/m0/s1

InChIKey

YPXVSQSYDIMPDZ-AUUHBOKRSA-N

Compound name

(2R,5R)-2-[(2R,5R)-2-[(2R,5R)-5-[(2R,3R,5R)-4-[(2R,3R,5R)-4-[(2R,5R)-4-[(2R,5R)-3-[(2R,5S)-3-[(2R,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,5S)-4-[(3R,6S)-5-[(2R,5R)-4-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-[2-[(2S,3R,5S)-5-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3-hydroxy-5-phosphonooxyoxan-2-yl]oxy-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-(1,2-dihydroxyethyl)-3-hydroxyoxan-2-yl]oxy-2-carboxy-6-(1,2-dihydroxyethyl)-2-[[(3S,5S,6R)-5-(3-dodecanoyloxytetradecanoylamino)-6-[[(3S,4R,6S)-3-hydroxy-4-(3-hydroxytetradecanoyloxy)-5-pentadecyl-6-(phosphonomethyl)oxan-2-yl]methoxy]-3-phosphonooxy-4-(3-tetradecanoyloxytetradecanoyloxy)oxan-2-yl]methoxy]oxan-4-yl]oxy-2-carboxy-6-(1,2-dihydroxyethyl)-5-hydroxyoxan-4-yl]oxy-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylic acid

Related CIDs

• CID 11970143
• CID 155977629