Lacto-N-difucohexaose (CHEBI:89922)

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CHEBI:89922 - Lacto-N-difucohexaose

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ChEBI ID	CHEBI:89922
ChEBI Name	Lacto-N-difucohexaose
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Downloads	Molfile

Formula	C38H65NO29
Net Charge	0
Average Mass	999.916
Monoisotopic Mass	999.36423
SMILES	CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
WURCS	WURCS=2.0/4,6,5/[o2122h][a2112h-1a_1-5][a2122h-1a_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-2-4-4/a2-b1_a3-c1_a4-d1_a5-f1_d2-e1
InChI	InChI=1S/C38H65NO29/c1-9-18(46)24(52)28(56)35(59-9)64-16(8-44)32(67-38-33(27(55)22(50)14(6-42)63-38)68-36-29(57)25(53)19(47)10(2)60-36)31(15(7-43)65-37-30(58)26(54)21(49)13(5-41)62-37)66-34-17(39-11(3)45)23(51)20(48)12(4-40)61-34/h7,9-10,12-38,40-42,44,46-58H,4-6,8H2,1-3H3,(H,39,45)/t9-,10-,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+/m0/s1
InChIKey	PSJVAGXZRSPYJB-UUXGNFCPSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	breast milk (ENVO:02000031)	PubMed (11787698)

ChEBI Ontology

Outgoing Relation(s)
	Lacto-N-difucohexaose (CHEBI:89922) is a oligosaccharide (CHEBI:50699)

Synonyms	Source
Lacto-N-difucohexaose I	HMDB
N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-hydroxy-1-oxo-2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide	HMDB
LNDFH-I	HMDB
LND I	HMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-Glucose	HMDB
LND 1	HMDB

Manual Xrefs	Databases
HMDB0006580	HMDB

Registry Numbers	Sources
CAS:16789-38-1	KEGG COMPOUND

Citations