(Q27132520)

English

3-oxo-5,6-dehydrosuberyl-CoA

chemical compound

3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

In more languages

Statements

type of chemical entity

0 references

0 references

935.157471±0 dalton

1 reference

language of work or name

(9R,23E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahex (English)

7 October 2016

chemical formula

C₂₉H₄₄N₇O₂₀P₃S

0 references

canonical SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1(C(C(C(N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP(O)(O)=O)[H])[H])C(C(=NCCC(=NCCSC(CC(CC=CCC(=O)O)=O)=O)O)O)(O)[H]

1 reference

language of work or name

3-oxo-5,6-dehydrosuberyl-CoA (English)

7 October 2016

isomeric SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@@]1([C@]([C@]([C@](N2C=NC3=C(N)N=CN=C32)(O1)[H])(O)[H])(OP(O)(O)=O)[H])[H])[C@](C(=NCCC(=NCCSC(CC(CC=CCC(=O)O)=O)=O)O)O)(O)[H]

1 reference

language of work or name

3-oxo-5,6-dehydrosuberyl-CoA (English)

7 October 2016

Identifiers

InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1

1 reference

language of work or name

3-oxo-5,6-dehydrosuberyl-CoA (English)

7 October 2016

IFFFDKYRRUVOFP-NOQDIWQESA-N

2 references

language of work or name

3-oxo-5,6-dehydrosuberyl-CoA (English)

7 October 2016

ChEBI release 2020-09-01

1 reference

language of work or name

(9R,23E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahex (English)

7 October 2016

2 references

26 December 2021

matched by identifier from

IFFFDKYRRUVOFP-NOQDIWQESA-N

mapping relation type

2 references

language of work or name

3-oxo-5,6-dehydrosuberyl-CoA (English)

7 October 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/t17-,22-,23-,24+,28-/m1/s1

UniChem compound ID

1 reference

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

30 June 2018

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