Ontology mapping
- Primary identifier
-
CHEBI:29670
Chemical properties
- Cas rn
- 76168-82-6
- Data source
- CultureBotHT compounds_to_cas.csv
- Retrieval date
- 2026-04-29T06:04:17.380972+00:00
- Molecular formula
- C119H154ClN21O40
- Inchi
- InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/b11-9+,22-14-/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+/m1/s1
- Smiles
- CC(C)C/C=C/C=CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O
Evidence (1)
DATABASE_MATCH
via CultureBotHT
Imported from CultureBotHT. FEBA/Hans80 panels: Hans80Anti.
Occurrence statistics
- Total occurrences
- 0
- Distinct media
- 0
Curation history
| Timestamp | Curator | Action | New status | Changes |
|---|---|---|---|---|
| 2026-04-29T06:04:17.380972+00:00 | audit_integrate_culturebotht | CREATED_FROM_CULTUREBOTHT | MAPPED | Created from CultureBotHT compounds_to_cas.csv (CAS=76168-82-6); Imported from CultureBotHT. FEBA/Hans80 panels: Hans80Anti. |
| 2026-05-01T07:35:36.040887+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (CHEBI primary) | |
| 2026-05-01T08:08:32.134093+00:00 | auto_classify_ingredient_type | AUTO_BACKFILL_CHEBI_CHEMISTRY | molecular_formula=C119H154ClN21O40; inchi=InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82; smiles=CC(C)C/C=C/C=CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C( | |
| 2026-05-02T03:12:18.077634+00:00 | auto_classify_ingredient_type | AUTO_CLASSIFY_INGREDIENT_TYPE | set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula)) |