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Candida albicans hexasaccharide dendrimer--glycopeptide conjugate

Go to external page http://purl.obolibrary.org/obo/CHEBI_141773

A dendrimer macromolecule that is a conjugate between the tetravalent dendrimer hexasaccharide N(1),N(3)-bis[2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide and the glycopeptide N-{beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3.

Term info

Label

Candida albicans hexasaccharide dendrimer--glycopeptide conjugate

database cross reference
Subsets

3_STAR

charge

0

formula

C354H569N43O199S2

has obo namespace

chebi_ontology

id

CHEBI:141773

inchi

InChI=1S/C354H569N43O199S2/c1-147(2)106-162(386-323(527)166(110-210(442)443)389-318(522)158(31-18-21-55-356)385-326(530)214(148(3)4)392-325(529)168(112-212(446)447)390-317(521)157(30-17-20-54-355)380-204(435)113-378-316(520)163(108-151-37-41-154(425)42-38-151)382-203(434)52-103-598-104-53-213(448)542-101-100-540-97-96-538-93-89-534-85-50-201(432)366-75-105-597-102-27-83-547-353-310(263(489)228(454)174(124-403)573-353)596-354-311(264(490)229(455)175(125-404)574-354)595-336-269(495)262(488)227(453)173(123-402)556-336)321(525)388-165(107-150-28-11-6-12-29-150)322(526)391-167(111-211(444)445)324(528)387-164(109-152-39-43-155(426)44-40-152)320(524)379-149(5)312(516)383-160(45-47-196(357)427)319(523)384-159(46-48-209(440)441)315(519)377-74-87-536-91-95-537-94-90-535-86-51-202(433)381-161(327(531)532)32-19-22-76-397-114-153(393-394-397)146-541-99-98-539-92-88-533-84-49-156(313(517)375-72-77-395(115-205(436)362-60-68-371-219-215(250(476)254(219)480)367-64-56-358-197(428)33-13-7-23-79-543-328-270(496)290(230(456)176(126-405)548-328)579-337-278(504)298(238(464)184(134-413)557-337)587-345-286(512)306(246(472)192(142-421)565-345)591-349-282(508)302(242(468)188(138-417)569-349)583-341-274(500)294(234(460)180(130-409)561-341)575-332-265(491)258(484)223(449)169(119-398)552-332)116-206(437)363-61-69-372-220-216(251(477)255(220)481)368-65-57-359-198(429)34-14-8-24-80-544-329-271(497)291(231(457)177(127-406)549-329)580-338-279(505)299(239(465)185(135-414)558-338)588-346-287(513)307(247(473)193(143-422)566-346)592-350-283(509)303(243(469)189(139-418)570-350)584-342-275(501)295(235(461)181(131-410)562-342)576-333-266(492)259(485)224(450)170(120-399)553-333)314(518)376-73-78-396(117-207(438)364-62-70-373-221-217(252(478)256(221)482)369-66-58-360-199(430)35-15-9-25-81-545-330-272(498)292(232(458)178(128-407)550-330)581-339-280(506)300(240(466)186(136-415)559-339)589-347-288(514)308(248(474)194(144-423)567-347)593-351-284(510)304(244(470)190(140-419)571-351)585-343-276(502)296(236(462)182(132-411)563-343)577-334-267(493)260(486)225(451)171(121-400)554-334)118-208(439)365-63-71-374-222-218(253(479)257(222)483)370-67-59-361-200(431)36-16-10-26-82-546-331-273(499)293(233(459)179(129-408)551-331)582-340-281(507)301(241(467)187(137-416)560-340)590-348-289(515)309(249(475)195(145-424)568-348)594-352-285(511)305(245(471)191(141-420)572-352)586-344-277(503)297(237(463)183(133-412)564-344)578-335-268(494)261(487)226(452)172(122-401)555-335/h6,11-12,28-29,37-44,114,147-149,156-195,214,223-249,258-311,328-354,367-374,398-426,449-475,484-515H,7-10,13-27,30-36,45-113,115-146,355-356H2,1-5H3,(H2,357,427)(H,358,428)(H,359,429)(H,360,430)(H,361,431)(H,362,436)(H,363,437)(H,364,438)(H,365,439)(H,366,432)(H,375,517)(H,376,518)(H,377,519)(H,378,520)(H,379,524)(H,380,435)(H,381,433)(H,382,434)(H,383,516)(H,384,523)(H,385,530)(H,386,527)(H,387,528)(H,388,525)(H,389,522)(H,390,521)(H,391,526)(H,392,529)(H,440,441)(H,442,443)(H,444,445)(H,446,447)(H,531,532)/t149-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,214-,223+,224+,225+,226+,227+,228+,229+,230+,231+,232+,233+,234+,235+,236+,237+,238+,239+,240+,241+,242+,243+,244+,245+,246+,247+,248+,249+,258-,259-,260-,261-,262-,263-,264-,265+,266+,267+,268+,269-,270+,271+,272+,273+,274+,275+,276+,277+,278+,279+,280+,281+,282+,283+,284+,285+,286+,287+,288+,289+,290-,291-,292-,293-,294-,295-,296-,297-,298-,299-,300-,301-,302-,303-,304-,305-,306-,307-,308-,309-,310-,311-,328+,329+,330+,331+,332-,333-,334-,335-,336-,337-,338-,339-,340-,341-,342-,343-,344-,345-,346-,347-,348-,349-,350-,351-,352-,353+,354-/m0/s1

inchikey

VHVCZGQHWIQYRM-HKBUOFNTSA-N

mass

8675.621

monoisotopicmass

8670.51678

smiles

C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN1C=C(COCCOCCOCCC(C(NCCN(CC(NCCNC2=C(NCCNC(CCCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)=O)C(C2=O)=O)=O)CC(NCCNC9=C(NCCNC(CCCCCO[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@@H]([C@H](O%15)CO)O)O)O)O)O)O)O)O)=O)C(C9=O)=O)=O)=O)C(=O)NCCN(CC(NCCNC%16=C(NCCNC(CCCCCO[C@H]%17[C@@H]([C@H]([C@@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O)O[C@H]%19[C@@H]([C@H]([C@@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O)O[C@H]%21[C@@H]([C@H]([C@@H]([C@H](O%21)CO)O)O[C@H]%22[C@@H]([C@H]([C@@H]([C@H](O%22)CO)O)O)O)O)O)O)O)O)=O)C(C%16=O)=O)=O)CC(NCCNC%23=C(NCCNC(CCCCCO[C@H]%24[C@@H]([C@H]([C@@H]([C@H](O%24)CO)O)O[C@H]%25[C@@H]([C@H]([C@@H]([C@H](O%25)CO)O)O[C@H]%26[C@@H]([C@H]([C@@H]([C@H](O%26)CO)O)O[C@H]%27[C@@H]([C@H]([C@@H]([C@H](O%27)CO)O)O[C@H]%28[C@@H]([C@H]([C@@H]([C@H](O%28)CO)O)O[C@H]%29[C@@H]([C@H]([C@@H]([C@H](O%29)CO)O)O)O)O)O)O)O)O)=O)C(C%23=O)=O)=O)N=N1)CCC(=O)O)=O)CCC(N)=O)C)=O)CC=%30C=CC(=CC%30)O)CC(=O)O)=O)CC=%31C=CC=CC%31)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=%32C=CC(=CC%32)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]%33[C@H]([C@H]([C@@H]([C@H](O%33)CO)O)O)O[C@H]%34[C@H]([C@H]([C@@H]([C@H](O%34)CO)O)O)O[C@H]%35[C@H]([C@H]([C@@H]([C@H](O%35)CO)O)O)O)=O)=O)=O)=O