(Q75067026)

English

IB-96212

bioactive natural product

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Statements

instance of

type of chemical entity

0 references

subclass of

7,9,11,12,13,14,15-Heptahydroxy-10-(5-hydroxy-6-methyloxan-2-yl)oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

1 reference

based on heuristic

inferred from SMILES

mass

998.654186928 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₅₄H₉₄O₁₆

0 references

canonical SMILES

O=C1OC2C(C)C(OC3(OC(C(C)CC3)C(C)C(O)CC)C2C)CCC(C=CC=CCC(C)C(O)C(O)(CCC)C(O)C(O)C(O)C(OC4OC(C)C(O)CC4)C(O)C(C)C(O)C(C=C1)C)CC(O)C

0 references

isomeric SMILES

CCCC1(O)C(O)C(C)C/C=C/C=C/C(CC(C)O)CCC2OC3(CCC(C)C(C(C)C(O)CC)O3)C(C)C(OC(=O)/C=C/C(C)C(O)C(C)C(O)C(O[C@H]3CC[C@@H](O)[C@@H](C)O3)C(O)C(O)C1O)C2C

0 references

found in taxon

Micromonospora

1 reference

stated in

IB-96212, a novel cytotoxic macrolide produced by a marine Micromonospora. II. Physico-chemical properties and structure determination

Identifiers

InChI

InChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14+,18-16+,23-19+/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38?,39?,40-,41?,43+,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m1/s1

0 references

InChIKey

ZJMNECRCNSUGSV-YFWSPCHMSA-N

2 references

language of work or name

English

stated in

Natural Product Atlas

PubChem CID

10102508

language of work or name

2 references

language of work or name

English

matched by identifier from

InChIKey

ZJMNECRCNSUGSV-YFWSPCHMSA-N

ChEBI ID

199568

mapping relation type

exact match

1 reference

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14+,18-16+,23-19+/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38?,39?,40-,41?,43+,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m1/s1

1 reference

Natural Product Atlas ID

NPA002346

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

ZJMNECRCNSUGSV-YFWSPCHMSA-N

(Q75067026)

IB-96212

Statements

Identifiers

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