CALCITONIN, EEL

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key VSHJAJRPRRNBEK-LMVCGNDWSA-N
Smiles CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(N)=O
InChI
InChI=1S/C146H243N43O47S2/c1-66(2)47-88(175-140(231)112(72(13)14)184-137(228)100(64-238)181-143(234)115(76(18)195)187-136(227)99(62-192)180-130(221)92(51-70(9)10)172-132(223)94(54-105(152)200)174-135(226)97(60-190)178-119(210)81(149)63-237)120(211)159-58-107(202)163-82(27-20-22-42-147)121(212)169-91(50-69(7)8)129(220)179-98(61-191)134(225)167-85(36-39-103(150)198)123(214)165-87(38-41-109(204)205)124(215)171-90(49-68(5)6)128(219)173-93(53-79-56-156-65-161-79)131(222)164-83(28-21-23-43-148)122(213)170-89(48-67(3)4)127(218)166-86(37-40-104(151)199)126(217)186-114(75(17)194)142(233)177-96(52-78-32-34-80(197)35-33-78)144(235)189-46-26-31-102(189)138(229)168-84(29-24-44-157-146(154)155)125(216)185-113(74(16)193)141(232)176-95(55-110(206)207)133(224)183-111(71(11)12)139(230)160-57-106(201)162-73(15)118(209)158-59-108(203)182-116(77(19)196)145(236)188-45-25-30-101(188)117(153)208/h32-35,56,65-77,81-102,111-116,190-197,237-238H,20-31,36-55,57-64,147-149H2,1-19H3,(H2,150,198)(H2,151,199)(H2,152,200)(H2,153,208)(H,156,161)(H,158,209)(H,159,211)(H,160,230)(H,162,201)(H,163,202)(H,164,222)(H,165,214)(H,166,218)(H,167,225)(H,168,229)(H,169,212)(H,170,213)(H,171,215)(H,172,223)(H,173,219)(H,174,226)(H,175,231)(H,176,232)(H,177,233)(H,178,210)(H,179,220)(H,180,221)(H,181,234)(H,182,203)(H,183,224)(H,184,228)(H,185,216)(H,186,217)(H,187,227)(H,204,205)(H,206,207)(H4,154,155,157)/t73-,74+,75+,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-,113-,114-,115-,116-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C146H243N43O47S2
Molecular Weight 3414.74
AlogP 9.41
Hydrogen Bond Acceptor 52.0
Hydrogen Bond Donor 56.0
Number of Rotational Bond 111.0
Polar Surface Area 1567.13
Heavy Atoms 238.0

Cross References

Resources Reference
CAS NUMBER 57014-02-5
NORMAN SUSDAT
CONTENTS