input word = C00057895

Metabolite InformationStructural formula
Name Acipenser ruthenus Urotensin II
Formula C63H86N14O19S2
Mw 1406.56350813
CAS RN 144285-58-5
C_ID C00057895
InChIKey AQTKXHZOIUPKAQ-XCQJTUHLSA-N
InChICode InChI=1S/C63H86N14O19S2/c1-32(2)51(63(95)96)76-61(93)48-31-98-97-30-47(74-54(86)41(20-21-50(83)84)69-58(90)46(29-79)73-62(94)52(33(3)80)77-59(91)45(28-78)67-49(82)26-65)60(92)71-42(23-34-11-5-4-6-12-34)55(87)72-44(25-36-27-66-39-14-8-7-13-38(36)39)57(89)68-40(15-9-10-22-64)53(85)70-43(56(88)75-48)24-35-16-18-37(81)19-17-35/h4-8,11-14,16-19,27,32-33,40-48,51-52,66,78-81H,9-10,15,20-26,28-31,64-65H2,1-3H3,(H,67,82)(H,68,89)(H,69,90)(H,70,85)(H,71,92)(H,72,87)(H,73,94)(H,74,86)(H,75,88)(H,76,93)(H,77,91)(H,83,84)(H,95,96)/t33-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52+/m0/s1
SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)CN)[C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Acipenser ruthenus Ref.
--Polyodon spathula Ref.
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