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Substance Name: Betabellin 15D
RN: 185829-19-0
InChIKey: OOTNOWPVYGLHEI-SYOKWCDJSA-N

Molecular Formula

  • C324-H510-N84-O86-S2

Molecular Weight

  • 7022.227
 
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Names and Synonyms

Results Name

  • Betabellin 15D

Synonyms

  • Betabellin 15D
  • Betabellin 15D (synthetic divalent ion-binding)

Systematic Name

  • L-Histidine, L-histidyl-L-seryl-L-leucyl-L-threonyl-L-alanyl-L-lysyl-L-isoleucyl-D-prolyl-D-lysyl-L-leucyl-L-threonyl-L-phenylalanyl-L-seryl-L-isoleucyl-L-alanyl-D-prolyl-D-histidyl-L-threonyl-L-tyrosyl-L-threonyl-L-cysteinyl-L-alanyl-L-valyl-D-prolyl-D-lysyl-L-tyrosyl-L-threonyl-L-alanyl-L-lysyl-L-valyl-L-seryl-, bimol (21-21')-disulfide

Registry Numbers

CAS Registry Number

  • 185829-19-0

System Generated Number

  • 0185829190

Structure Descriptors

InChI

1S/C324H510N84O86S2/c1-43-167(21)247(389-293(461)233(149-413)379-277(445)219(127-189-75-49-47-50-76-189)371-311(479)255(183(37)419)397-279(447)215(123-159(5)6)363-269(437)207(79-53-61-109-325)359-299(467)241-91-73-121-407(241)321(489)249(169(23)45-3)391-275(443)213(85-59-67-115-331)357-263(431)173(27)349-307(475)251(179(33)415)393-281(449)217(125-161(9)10)365-289(457)229(145-409)377-267(435)205(333)133-195-139-335-153-341-195)305(473)353-177(31)317(485)403-117-69-87-237(403)301(469)369-225(135-197-141-337-155-343-197)287(455)401-257(185(39)421)313(481)373-223(131-193-97-105-203(427)106-98-193)285(453)399-259(187(41)423)315(483)383-235(295(463)347-175(29)265(433)387-245(165(17)18)319(487)405-119-71-89-239(405)297(465)361-209(81-55-63-111-327)271(439)367-221(129-191-93-101-201(425)102-94-191)283(451)395-253(181(35)417)309(477)351-171(25)261(429)355-211(83-57-65-113-329)273(441)385-243(163(13)14)303(471)381-231(147-411)291(459)375-227(323(491)492)137-199-143-339-157-345-199)151-495-496-152-236(296(464)348-176(30)266(434)388-246(166(19)20)320(488)406-120-72-90-240(406)298(466)362-210(82-56-64-112-328)272(440)368-222(130-192-95-103-202(426)104-96-192)284(452)396-254(182(36)418)310(478)352-172(26)262(430)356-212(84-58-66-114-330)274(442)386-244(164(15)16)304(472)382-232(148-412)292(460)376-228(324(493)494)138-200-144-340-158-346-200)384-316(484)260(188(42)424)400-286(454)224(132-194-99-107-204(428)108-100-194)374-314(482)258(186(40)422)402-288(456)226(136-198-142-338-156-344-198)370-302(470)238-88-70-118-404(238)318(486)178(32)354-306(474)248(168(22)44-2)390-294(462)234(150-414)380-278(446)220(128-190-77-51-48-52-78-190)372-312(480)256(184(38)420)398-280(448)216(124-160(7)8)364-270(438)208(80-54-62-110-326)360-300(468)242-92-74-122-408(242)322(490)250(170(24)46-4)392-276(444)214(86-60-68-116-332)358-264(432)174(28)350-308(476)252(180(34)416)394-282(450)218(126-162(11)12)366-290(458)230(146-410)378-268(436)206(334)134-196-140-336-154-342-196/h47-52,75-78,93-108,139-144,153-188,205-260,409-428H,43-46,53-74,79-92,109-138,145-152,325-334H2,1-42H3,(H,335,341)(H,336,342)(H,337,343)(H,338,344)(H,339,345)(H,340,346)(H,347,463)(H,348,464)(H,349,475)(H,350,476)(H,351,477)(H,352,478)(H,353,473)(H,354,474)(H,355,429)(H,356,430)(H,357,431)(H,358,432)(H,359,467)(H,360,468)(H,361,465)(H,362,466)(H,363,437)(H,364,438)(H,365,457)(H,366,458)(H,367,439)(H,368,440)(H,369,469)(H,370,470)(H,371,479)(H,372,480)(H,373,481)(H,374,482)(H,375,459)(H,376,460)(H,377,435)(H,378,436)(H,379,445)(H,380,446)(H,381,471)(H,382,472)(H,383,483)(H,384,484)(H,385,441)(H,386,442)(H,387,433)(H,388,434)(H,389,461)(H,390,462)(H,391,443)(H,392,444)(H,393,449)(H,394,450)(H,395,451)(H,396,452)(H,397,447)(H,398,448)(H,399,453)(H,400,454)(H,401,455)(H,402,456)(H,491,492)(H,493,494)/t167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-,240-,241-,242-,243-,244-,245-,246-,247-,248-,249-,250-,251-,252-,253-,254-,255-,256-,257-,258-,259-,260-/m0/s1

InChIKey

OOTNOWPVYGLHEI-SYOKWCDJSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc5cnc[nH]5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc7ccc(O)cc7)NC(=O)[C@@H](NC(=O)[C@H](Cc8cnc[nH]8)NC(=O)[C@@H]9CCCN9C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc%10ccccc%10)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]%11CCCN%11C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc%12cnc[nH]%12)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N%13CCC[C@H]%13C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc%14ccc(O)cc%14)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc%15cnc[nH]%15)C(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N%16CCC[C@H]%16C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc%17ccc(O)cc%17)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc%18cnc[nH]%18)C(=O)O