MURODERMIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7B6TM0214A
EPA CompTox DTXSID40202364

Structure

InChI Key WLGOTMXHWBRTJA-GACYYNSASA-N
Smiles CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]7CSSC[C@@H]8NC(=O)[C@H](Cc9ccc(O)cc9)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc%10ccc(O)cc%10)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]%11CCCN%11C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC8=O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc%12[nH]cnc%12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc%13ccc(O)cc%13)C(=O)N[C@@H]([C@@H](C)O)C(=O)N7)NC(=O)CNC(=O)[C@@H]%14CCCN%14C(=O)[C@H](Cc%15ccc(O)cc%15)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(C)C
InChI
InChI=1S/C257H375N73O83S7/c1-20-123(15)203-245(404)283-103-192(351)285-157(80-127-42-52-135(339)53-43-127)222(381)313-171(104-331)210(369)281-101-191(350)287-167(92-198(360)361)228(387)290-146(37-27-70-273-255(265)266)213(372)318-177(238(397)292-148(62-65-185(259)344)217(376)327-205(125(17)337)249(408)294-147(38-28-71-274-256(267)268)212(371)309-168(93-199(362)363)229(388)298-153(76-117(3)4)218(377)289-145(36-26-69-272-254(263)264)211(370)303-162(86-133-96-277-144-35-25-23-33-141(133)144)226(385)304-161(85-132-95-276-143-34-24-22-32-140(132)143)225(384)291-149(63-66-195(354)355)214(373)297-154(77-118(5)6)219(378)296-152(253(412)413)39-29-72-275-257(269)270)110-415-418-114-181(242(401)324-202(122(13)14)247(406)326-203)320-227(386)165(90-188(262)347)307-241(400)180-113-417-416-111-178-240(399)300-156(79-120(9)10)220(379)306-164(89-187(261)346)208(367)279-98-189(348)278-99-194(353)323-201(121(11)12)246(405)321-179(239(398)293-151(68-75-414-19)216(375)305-163(87-134-97-271-116-284-134)232(391)325-204(124(16)21-2)248(407)295-150(64-67-196(356)357)215(374)314-173(106-333)233(392)299-155(78-119(7)8)221(380)310-169(94-200(364)365)230(389)315-174(107-334)234(393)302-160(83-130-48-58-138(342)59-49-130)231(390)328-206(126(18)338)250(409)322-180)112-419-420-115-182(288-193(352)102-282-243(402)183-40-30-73-329(183)251(410)170(84-131-50-60-139(343)61-51-131)311-236(395)172(105-332)312-207(366)142(258)88-186(260)345)252(411)330-74-31-41-184(330)244(403)317-176(109-336)237(396)316-175(108-335)235(394)301-159(82-129-46-56-137(341)57-47-129)224(383)308-166(91-197(358)359)209(368)280-100-190(349)286-158(223(382)319-178)81-128-44-54-136(340)55-45-128/h22-25,32-35,42-61,95-97,116-126,142,145-184,201-206,276-277,331-343H,20-21,26-31,36-41,62-94,98-115,258H2,1-19H3,(H2,259,344)(H2,260,345)(H2,261,346)(H2,262,347)(H,271,284)(H,278,348)(H,279,367)(H,280,368)(H,281,369)(H,282,402)(H,283,404)(H,285,351)(H,286,349)(H,287,350)(H,288,352)(H,289,377)(H,290,387)(H,291,384)(H,292,397)(H,293,398)(H,294,408)(H,295,407)(H,296,378)(H,297,373)(H,298,388)(H,299,392)(H,300,399)(H,301,394)(H,302,393)(H,303,370)(H,304,385)(H,305,375)(H,306,379)(H,307,400)(H,308,383)(H,309,371)(H,310,380)(H,311,395)(H,312,366)(H,313,381)(H,314,374)(H,315,389)(H,316,396)(H,317,403)(H,318,372)(H,319,382)(H,320,386)(H,321,405)(H,322,409)(H,323,353)(H,324,401)(H,325,391)(H,326,406)(H,327,376)(H,328,390)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,412,413)(H4,263,264,272)(H4,265,266,273)(H4,267,268,274)(H4,269,270,275)/t123-,124-,125+,126+,142-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,201-,202-,203-,204-,205-,206-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C257H375N73O83S7
Molecular Weight 6035.54
AlogP 18.59
Hydrogen Bond Acceptor 89.0
Hydrogen Bond Donor 94.0
Number of Rotational Bond 116.0
Polar Surface Area 2704.41
Heavy Atoms 420.0

Cross References

Resources Reference
CAS NUMBER 54017-73-1
NORMAN SUSDAT
FDA SRS 7B6TM0214A
CONTENTS