ATRIAL NATRIURETIC FACTOR PROHORMONE (102-126)

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

Structure

InChI Key PBSXKCQOTWYLMQ-LWECRCKRSA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(O)=O
InChI
InChI=1S/C112H177N39O35S3/c1-7-56(4)88(151-98(175)65(25-17-36-127-112(122)123)139-101(178)72(43-87(164)165)144-97(174)67(32-37-189-6)140-94(171)63(23-15-34-125-110(118)119)134-84(161)45-128-82(159)44-129-92(169)69(39-58-18-10-8-11-19-58)141-106(183)79(54-188)150-104(181)77(52-155)149-103(180)75(50-153)146-90(167)62(113)22-14-33-124-109(116)117)107(184)132-46-83(160)133-57(5)89(166)137-66(30-31-80(114)157)96(173)147-74(49-152)93(170)131-47-85(162)135-68(38-55(2)3)91(168)130-48-86(163)136-78(53-187)105(182)143-71(42-81(115)158)100(177)148-76(51-154)102(179)142-70(40-59-20-12-9-13-21-59)99(176)138-64(24-16-35-126-111(120)121)95(172)145-73(108(185)186)41-60-26-28-61(156)29-27-60/h8-13,18-21,26-29,55-57,62-79,88,152-156,187-188H,7,14-17,22-25,30-54,113H2,1-6H3,(H2,114,157)(H2,115,158)(H,128,159)(H,129,169)(H,130,168)(H,131,170)(H,132,184)(H,133,160)(H,134,161)(H,135,162)(H,136,163)(H,137,166)(H,138,176)(H,139,178)(H,140,171)(H,141,183)(H,142,179)(H,143,182)(H,144,174)(H,145,172)(H,146,167)(H,147,173)(H,148,177)(H,149,180)(H,150,181)(H,151,175)(H,164,165)(H,185,186)(H4,116,117,124)(H4,118,119,125)(H4,120,121,126)(H4,122,123,127)/t56-,57-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,88-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C112H177N39O35S3
Molecular Weight 2724.24
AlogP 4.25
Hydrogen Bond Acceptor 41.0
Hydrogen Bond Donor 50.0
Number of Rotational Bond 91.0
Polar Surface Area 1319.69
Heavy Atoms 189.0

Cross References

Resources Reference
CAS NUMBER 95896-08-5
NORMAN SUSDAT
CONTENTS