(Q105158068)

English

Symplocolide A

group of stereoisomers with the chemical formula C₇₄H₁₃₂O₂₂

In more languages

Statements

group of stereoisomers

0 references

1 reference

1,372.921025864 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₇₄H₁₃₂O₂₂

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canonical SMILES

O=C1OC(C(C)C(O)CC(O)C(C)C(OC)CC2OC(C=CC2)CC(OC)CC(O)CC(=O)OC(C(C)C(O)CC(O)C(C)C(OC)CC3OC(C=CC3)CC(OC)CC(O)C1)C(C)C(O)C(C)CCC4OC(C)CC(OC)C4)C(C)C(O)C(C)CCC5OC(C)CC(OC)C5

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1 reference

A Convolutional Neural Network-Based Approach for the Rapid Annotation of Molecularly Diverse Natural Products

Identifiers

InChI=1S/C74H132O22/c1-41(23-25-57-35-59(85-11)27-43(3)91-57)71(83)49(9)73-47(7)65(79)39-63(77)45(5)67(89-15)37-55-21-18-20-54(94-55)34-62(88-14)30-52(76)32-70(82)96-74(50(10)72(84)42(2)24-26-58-36-60(86-12)28-44(4)92-58)48(8)66(80)40-64(78)46(6)68(90-16)38-56-22-17-19-53(93-56)33-61(87-13)29-51(75)31-69(81)95-73/h17-20,41-68,71-80,83-84H,21-40H2,1-16H3

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LVTYKMKIIOONPM-UHFFFAOYSA-N

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1 reference

17 September 2022

based on heuristic

inferred from InChIKey

mapping relation type

1 reference

matched by identifier from

International Chemical Identifier

InChI=1S/C74H132O22/c1-41(23-25-57-35-59(85-11)27-43(3)91-57)71(83)49(9)73-47(7)65(79)39-63(77)45(5)67(89-15)37-55-21-18-20-54(94-55)34-62(88-14)30-52(76)32-70(82)96-74(50(10)72(84)42(2)24-26-58-36-60(86-12)28-44(4)92-58)48(8)66(80)40-64(78)46(6)68(90-16)38-56-22-17-19-53(93-56)33-61(87-13)29-51(75)31-69(81)95-73/h17-20,41-68,71-80,83-84H,21-40H2,1-16H3

UniChem compound ID

1 reference

Natural Product Atlas ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

LVTYKMKIIOONPM-UHFFFAOYSA-N

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