CHEBI:201451 - 7-AAD

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 7-AAD
ChEBI ID CHEBI:201451
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
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Formula C62H87N13O16
Net Charge 0
Average Mass 1270.453
Monoisotopic Mass 1269.63937
InChI InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)
InChIKey YXHLJMWYDTXDHS-UHFFFAOYSA-N
SMILES O=C1OC(C(NC(=O)C2=C(N)C(=O)C(C)=C3C2=NC4=C(C(=C(N)C=C4C(=O)NC5C(=O)NC(C(=O)N6C(C(=O)N(C)CC(N(C(C(OC5C)=O)C(C)C)C)=O)CCC6)C(C)C)C)O3)C(=O)NC(C(=O)N7CCCC7C(N(CC(N(C1C(C)C)C)=O)C)=O)C(C)C)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 7-AAD (CHEBI:201451) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
Manual Xrefs Databases
58679 ChemSpider
HMDB0247226 HMDB
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