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Chemistry, part 1

Content language

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Concept information

... > chemical entity > molecular entity > polyatomic entity > heteroatomic molecular entity > salt > organic salt > organic sodium salt > holothurin a3
... > chemical entity > molecular entity > polyatomic entity > heteroatomic molecular entity > salt > alkali metal salt > sodium salt > organic sodium salt > holothurin a3

Preferred term

holothurin a3  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C54H85NaO28S

has_part

has_role

inchi

  • InChI=1S/C54H86O28S.Na/c1-22-39(78-45-38(65)41(33(60)26(20-56)76-45)79-44-37(64)40(72-9)32(59)25(19-55)75-44)35(62)36(63)43(74-22)80-42-34(61)27(82-83(69,70)71)21-73-46(42)77-31-13-15-50(6)24-18-30(58)54-47(66)81-52(8,29(57)12-14-48(2,3)67)53(54,68)17-16-51(54,7)23(24)10-11-28(50)49(31,4)5;/h18,22-23,25-28,30-46,55-56,58-65,67-68H,10-17,19-21H2,1-9H3,(H,69,70,71);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54?;/m1./s1

inchikey

  • OLLMOIQBRSIIQX-FZHRWLFKSA-M

mass

  • 1237.29100

monoisotopicmass

  • 1236.48458

smiles

  • [Na+].[H][C@]1(O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@@H](CO[C@@]1([H])O[C@H]1CC[C@]2(C)C3=C[C@H](O)C45C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]4(O)CC[C@@]5(C)[C@]3([H])CC[C@@]2([H])C1(C)C)OS([O-])(=O)=O

subset

  • 3_STAR

synonym EXACT

  • sodium (3beta,12alpha,13xi)-12,17,25-trihydroxy-18,22-dioxo-18,20-epoxylanost-9(11)-en-3-yl 3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-6-deoxy-beta-D-glucopyranosyl-(1->2)-4-O-sulfonato-beta-D-xylopyranoside

synonym RELATED

  • 3beta,12alpha,17alpha,25-tetrahydroxyholost-9(11)-ene-22-one 3-O-[(3-O-methyl)-beta-D-glucopyranosyl-(1->3)beta-D-glucopyranosyl-(1->4)-beta-D-quinovopyranosyl-(1->2)-(4-O-sulpho)-beta-D-xylopyranoside]sodium salt

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:66018

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