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CHEBI:44518 - HEPARIN HEPTASACCHARIDE

Default Structure
ChEBI IDCHEBI:44518
ChEBI NameHEPARIN HEPTASACCHARIDE
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC55H98O54S6
Net Charge0
Average Mass1815.737
Monoisotopic Mass1814.32467
SMILES[H]OC([H])(O[H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OS(=O)(=O)O[H])C([H])([H])O[C@]2([H])C([H])([H])OS(=O)(=O)O[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])OS(=O)(=O)O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])(O[H])O[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])OS(=O)(=O)O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]5([H])OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]4([H])OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])[C@]([H])(OS(=O)(=O)O[H])[C@@]1([H])OS(=O)(=O)O[H]
InChIInChI=1S/C55H98O54S6/c1-78-15-21-14-22(80-3)33(82-5)50(95-21)100-30-24(16-79-2)96-51(43(87-10)34(30)83-6)101-31-25(19-93-111(63,64)65)97-52(44(88-11)35(31)84-7)103-38-36(85-8)46(90-13)54(106-41(38)48(56)57)102-32-26(20-94-112(66,67)68)98-55(47(109-115(75,76)77)40(32)108-114(72,73)74)104-39-37(86-9)45(89-12)53(105-42(39)49(58)59)99-29-23(18-92-110(60,61)62)91-17-27(28(29)81-4)107-113(69,70)71/h21-59H,14-20H2,1-13H3,(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t21-,22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,50-,51-,52+,53+,54+,55+/m0/s1
InChIKeyQNKPWFIPDVKGET-YTXUCJBDSA-N
ChEBI Ontology
Outgoing Relation(s)
HEPARIN HEPTASACCHARIDE (CHEBI:44518) is a unclassifieds (CHEBI:27189)
Synonyms  Source
[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S,6R)-6-(dihydroxymethyl)-5-({(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-(dihydroxymethyl)-5-({(2R,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-5-{[(2R,3R,4S,6S)-3,4-dimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dimethoxy-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-3,4-dimethoxytetrahydro-2H-pyran-2-yl]oxy}-3,4-bis(sulfooxy)-6-[(sulfooxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-3,4-dimethoxytetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-5-(sulfooxy)tetrahydro-2H-pyran-2-yl]methyl hydrogen sulfate (non-preferred name)PDBeChem
HEPARIN HEPTASACCHARIDEPDBeChem
Manual XrefsDatabases
NT1PDBeChem