HP_dp14_0002 (CHEBI:138688)

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CHEBI:138688 - HP_dp14_0002

ChEBI ID	CHEBI:138688
ChEBI Name	HP_dp14_0002
Stars
Definition	A heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-α-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl, 2-O-sulfo-α-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl, 2-O-sulfo-α-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl, 2-O-sulfo-α-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl, 2-O-sulfo-α-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl, α-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-α-D-glucopyranosyl, β-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-α-D-glucopyranose units joined in sequence by (1→4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]4-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S.
Last Modified	13 February 2018
Submitter	ricardblum
Downloads	Molfile

Formula	C86H135N7O128S19
Net Charge	0
Average Mass	3924.220
Monoisotopic Mass	3920.89632
SMILES	CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]3COS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@@H](C(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]8O[C@@H](C(=O)O)[C@@H](O[C@H]9O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]%10O[C@@H](C(=O)O)[C@@H](O[C@H]%11O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]%12OC(C(=O)O)=C[C@H](O)[C@H]%12OS(=O)(=O)O)[C@H](O)[C@H]%11NS(=O)(=O)O)[C@H](O)[C@H]%10OS(=O)(=O)O)[C@H](O)[C@H]9NS(=O)(=O)O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7NS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H]1O
InChI	InChI=1S/C86H135N7O128S19/c1-10(94)87-20-27(96)42(13(3-182-228(143,144)145)191-74(20)204-50-34(103)36(105)81(211-60(50)67(112)113)203-48-19(9-188-234(161,162)163)189-73(124)26(93-227(140,141)142)49(48)217-236(167,168)169)197-80-35(104)33(102)51(61(210-80)68(114)115)205-75-21(88-222(125,126)127)29(98)44(15(192-75)5-184-230(149,150)151)199-83-56(218-237(170,171)172)38(107)53(63(212-83)70(118)119)207-77-23(90-224(131,132)133)31(100)46(17(194-77)7-186-232(155,156)157)201-85-58(220-239(176,177)178)40(109)55(65(214-85)72(122)123)209-79-25(92-226(137,138)139)32(101)47(18(196-79)8-187-233(158,159)160)202-86-59(221-240(179,180)181)39(108)54(64(215-86)71(120)121)208-78-24(91-225(134,135)136)30(99)45(16(195-78)6-185-231(152,153)154)200-84-57(219-238(173,174)175)37(106)52(62(213-84)69(116)117)206-76-22(89-223(128,129)130)28(97)43(14(193-76)4-183-229(146,147)148)198-82-41(216-235(164,165)166)11(95)2-12(190-82)66(110)111/h2,11,13-65,73-86,88-93,95-109,124H,3-9H2,1H3,(H,87,94)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,134,135,136)(H,137,138,139)(H,140,141,142)(H,143,144,145)(H,146,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)(H,161,162,163)(H,164,165,166)(H,167,168,169)(H,170,171,172)(H,173,174,175)(H,176,177,178)(H,179,180,181)/t11-,13+,14+,15+,16+,17+,18+,19+,20+,21+,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+,48+,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60-,61+,62+,63+,64+,65+,73-,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86+/m0/s1
InChIKey	ULLAKNQXSWLUMN-FTKWRMFLSA-N

Species of Metabolite	Component	Source	Comments
Sus scrofa (ncbitaxon:9823)
	-	PubMed (21658003)	Porcine intestinal mucosal heparin
	-	PubMed (20729345)	Porcine intestinal mucosa heparin

ChEBI Ontology

Outgoing Relation(s)
	HP_dp14_0002 (CHEBI:138688) is a amino oligosaccharide (CHEBI:22483)
	HP_dp14_0002 (CHEBI:138688) is a heparin tetradecasaccharide (CHEBI:140098)
	HP_dp14_0002 (CHEBI:138688) is a oligosaccharide sulfate (CHEBI:37909)

IUPAC Name
4-deoxy-2-O-sulfo-α-L-threo-hex-4-enopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-α-L-idopyranuronosyl-(1→4)-2-acetamido-2-deoxy-6-O-sulfo-α-D-glucopyranosyl-(1→4)-β-D-glucopyranuronosyl-(1→4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-α-D-glucopyranose

IUPAC Name

4-deoxy-2-O-sulfo-α-L-threo-hex-4-enopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranosyl-(1→4)-α-L-idopyranuronosyl-(1→4)-2-acetamido-2-deoxy-6-O-sulfo-α-D-glucopyranosyl-(1→4)-β-D-glucopyranuronosyl-(1→4)-2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-α-D-glucopyranose

Synonym	Source
alpha-delta4,5-HexA(2S)-(1-4)-alpha-D-GlcpNS(6S)-(1-4)-alpha-L-IdopA(2S)-(1-4)-alpha-D-GlcpNS(6S)-(1-4)-alpha-L-IdopA(2S)-(1-4)-alpha-D-GlcpNS(6S)-(1-4)-alpha-L-IdopA(2S)-(1-4)-alpha-D-GlcpNS(6S)-(1-4)-alpha-L-IdopA(2S)-(1-4)-alpha-D-GlcpNS(6S)-(1-4)-alpha-L-IdopA-(1-4)-alpha-D-GlcpNAc(6S)-(1-4)-beta-D-GlcpA-(1-4)-alpha-D-GlcpNS(3S)(6S)	IUPAC

Manual Xrefs	Databases
G39725XP	GlyTouCan

Citations