HP_dp12_0001 (CHEBI:138692)

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CHEBI:138692 - HP_dp12_0001

ChEBI ID	CHEBI:138692
ChEBI Name	HP_dp12_0001
Stars
Definition	A heparin dodecasaccharide 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, 2-O-sulfo-α-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-α-D-glucopyranose units joined in sequence by (1→4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S.
Last Modified	20 February 2018
Submitter	ricardblum
Downloads	Molfile

Formula	C72H114N6O114S18
Net Charge	0
Average Mass	3464.838
Monoisotopic Mass	3461.82804
SMILES	O=C(O)C1=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]5[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]7[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]8[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]9[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]%10[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]%11[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]%12[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]%12COS(=O)(=O)O)O[C@H]%11C(=O)O)O[C@@H]%10COS(=O)(=O)O)O[C@H]9C(=O)O)O[C@@H]8COS(=O)(=O)O)O[C@H]7C(=O)O)O[C@@H]6COS(=O)(=O)O)O[C@H]5C(=O)O)O[C@@H]4COS(=O)(=O)O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)O1
InChI	InChI=1S/C72H114N6O114S18/c79-8-1-9(55(91)92)165-67(33(8)187-205(140,141)142)171-35-11(3-159-200(125,126)127)166-62(17(23(35)81)74-194(107,108)109)177-41-29(87)46(189-207(146,147)148)69(183-51(41)57(95)96)173-37-13(5-161-202(131,132)133)168-64(19(25(37)83)76-196(113,114)115)179-43-31(89)48(191-209(152,153)154)71(185-53(43)59(99)100)175-39-15(7-163-204(137,138)139)170-66(21(27(39)85)78-198(119,120)121)181-44-32(90)49(192-210(155,156)157)72(186-54(44)60(101)102)176-38-14(6-162-203(134,135)136)169-65(20(26(38)84)77-197(116,117)118)180-42-30(88)47(190-208(149,150)151)70(184-52(42)58(97)98)174-36-12(4-160-201(128,129)130)167-63(18(24(36)82)75-195(110,111)112)178-40-28(86)45(188-206(143,144)145)68(182-50(40)56(93)94)172-34-10(2-158-199(122,123)124)164-61(103)16(22(34)80)73-193(104,105)106/h1,8,10-54,61-90,103H,2-7H2,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(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)/t8-,10+,11+,12+,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+,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+/m0/s1
InChIKey	QGPJJAUEUOIOLB-QRPQZWDBSA-N

Species of Metabolite	Component	Source	Comments
Bos taurus (ncbitaxon:9913)
	-	PubMed (12071948)	Bovine lung heparin
	-	PubMed (11560500)	Bovine lung heparin
Sus scrofa (ncbitaxon:9823)
	-	PubMed (14707146)	Porcine mucosal heparin
	-	PubMed (21658003)	Porcine intestinal mucosal heparin
	-	PubMed (20729345)	Porcine intestinal mucosa heparin

ChEBI Ontology

Outgoing Relation(s)
	HP_dp12_0001 (CHEBI:138692) is a amino oligosaccharide (CHEBI:22483)
	HP_dp12_0001 (CHEBI:138692) is a heparin dodecasaccharide (CHEBI:140094)
	HP_dp12_0001 (CHEBI:138692) 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)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-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)-2-O-sulfo-α-L-idopyranuronosyl-(1→4)-2-deoxy-6-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(2S)-(1-4)-alpha-D-GlcpNS(6S)	IUPAC

Manual Xrefs	Databases
G22954FD	GlyTouCan

Citations