ACTID

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

Structure

InChI Key VDBFSWDFTQMVDA-GDNBNFDOSA-N
Smiles CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N7CCC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc8ccc(O)cc8)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI
InChI=1S/C150H230N44O39S/c1-80(2)120(190-139(224)112-40-26-62-192(112)144(229)101(35-17-21-58-154)173-115(200)75-168-125(210)106(69-87-72-166-93-31-13-12-30-91(87)93)184-129(214)98(37-23-60-164-149(158)159)177-134(219)105(66-84-28-10-9-11-29-84)183-136(221)107(70-88-73-162-79-170-88)185-130(215)99(50-52-117(202)203)178-131(216)100(54-65-234-8)179-137(222)110(78-196)188-135(220)104(182-124(209)92(155)77-195)67-85-42-46-89(197)47-43-85)141(226)169-76-114(199)172-94(32-14-18-55-151)126(211)175-95(33-15-19-56-152)127(212)176-97(36-22-59-163-148(156)157)128(213)181-102(38-24-61-165-150(160)161)145(230)193-63-27-41-113(193)140(225)191-122(82(5)6)142(227)180-96(34-16-20-57-153)132(217)189-121(81(3)4)143(228)187-109(68-86-44-48-90(198)49-45-86)146(231)194-64-25-39-111(194)138(223)186-108(71-119(206)207)133(218)171-83(7)123(208)167-74-116(201)174-103(147(232)233)51-53-118(204)205/h9-13,28-31,42-49,72-73,79-83,92,94-113,120-122,166,195-198H,14-27,32-41,50-71,74-78,151-155H2,1-8H3,(H,162,170)(H,167,208)(H,168,210)(H,169,226)(H,171,218)(H,172,199)(H,173,200)(H,174,201)(H,175,211)(H,176,212)(H,177,219)(H,178,216)(H,179,222)(H,180,227)(H,181,213)(H,182,209)(H,183,221)(H,184,214)(H,185,215)(H,186,223)(H,187,228)(H,188,220)(H,189,217)(H,190,224)(H,191,225)(H,202,203)(H,204,205)(H,206,207)(H,232,233)(H4,156,157,163)(H4,158,159,164)(H4,160,161,165)/t83-,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,120-,121-,122-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C150H230N44O39S1
Molecular Weight 3303.71
AlogP 9.13
Hydrogen Bond Acceptor 45.0
Hydrogen Bond Donor 48.0
Number of Rotational Bond 106.0
Polar Surface Area 1433.48
Heavy Atoms 234.0

Cross References

Resources Reference
CAS NUMBER 47931-80-6
NORMAN SUSDAT
CONTENTS