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CHEBI:758577 - pudexacianinium

Default Structure
ChEBI IDCHEBI:758577
ChEBI Namepudexacianinium
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC135H197N4O73
Net Charge+1
Average Mass3044.016
Monoisotopic Mass3042.18205
SMILESCOC1=C(/C=C/C2=[N+](CCC(=O)NCCCO[C@H]3[C@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)[C@@H](CO)O4)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)c3ccc4ccccc4c3C2(C)C)CCC/C1=C\C=C1\N(CCC(=O)NCCCO[C@H]2[C@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)[C@@H](CO)O3)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C135H196N4O73/c1-134(2)71(138(55-23-19-49-13-6-8-17-53(49)75(55)134)31-27-73(154)136-29-11-33-183-118-101(180)116-69(47-152)197-132(118)211-114-67(45-150)195-128(99(178)87(114)166)207-110-63(41-146)191-124(95(174)83(110)162)203-106-59(37-142)187-120(91(170)79(106)158)199-104-57(35-140)185-122(89(168)77(104)156)201-108-61(39-144)189-126(93(172)81(108)160)205-112-65(43-148)193-130(209-116)97(176)85(112)164)25-21-51-15-10-16-52(103(51)182-5)22-26-72-135(3,4)76-54-18-9-7-14-50(54)20-24-56(76)139(72)32-28-74(155)137-30-12-34-184-119-102(181)117-70(48-153)198-133(119)212-115-68(46-151)196-129(100(179)88(115)167)208-111-64(42-147)192-125(96(175)84(111)163)204-107-60(38-143)188-121(92(171)80(107)159)200-105-58(36-141)186-123(90(169)78(105)157)202-109-62(40-145)190-127(94(173)82(109)161)206-113-66(44-149)194-131(210-117)98(177)86(113)165/h6-9,13-14,17-26,57-70,77-102,104-133,140-153,156-181H,10-12,15-16,27-48H2,1-5H3,(H-,136,137,154,155)/p+1/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102+,104-,105-,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-,132-,133-/m1/s1
InChIKeyQLEUJYPCXOSVLJ-SMUIQETHSA-O
ChEBI Ontology
Outgoing Relation(s)
pudexacianinium (CHEBI:758577) has functional parent β-amino acid (CHEBI:33706)
pudexacianinium (CHEBI:758577) is a organonitrogen compound (CHEBI:35352)
pudexacianinium (CHEBI:758577) is a organooxygen compound (CHEBI:36963)
Synonyms  Source
ASP-5354ChEMBL
ASP5354ChEMBL
PudexacianiniumChEMBL
Pudexacianinium ionChEMBL