Histatin 1
[CAS# 101056-53-5]

Identification

• Name: Histatin 1
• Synonyms: Histatin I (Human Parotid Saliva)
• Molecular Formula: C₂₁₇H₂₉₈N₆₉O₆₄P
• Molecular Weight: 4928.14
• CAS Registry Number: 101056-53-5
• SMILES: [C@@H]%11(N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CO[P](=O)(O)O)CC1=CN=C[NH]1)CCC(=O)O)CCCCN)CCCNC(=N)N)CC2=CN=C[NH]2)CC3=CN=C[NH]3)CC4=CC=C(O)C=C4)CCCNC(=N)N)CCCNC(=N)N)CCCCN)CC5=CC=CC=C5)CC6=CN=C[NH]6)CCC(=O)O)CCCCN)CC7=CN=C[NH]7)CC8=CN=C[NH]8)CO)CC9=CN=C[NH]9)CCCNC(=N)N)CCC(=O)O)CC%10=CC=CC=C%10)CCC%11)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CC(=O)O)CC%12=CC=C(O)C=C%12)CC(C)C)CC%13=CC=C(O)C=C%13)CC(=O)N)CO)CC%14=CC=C(O)C=C%14)CC(=O)O)CC%15=CC=C(O)C=C%15)CC%16=CC=CC=C%16
• InChI: 1S/C217H298N69O64P/c1-112(2)71-144(193(325)270-150(78-120-45-55-132(293)56-46-120)197(329)280-161(91-178(309)310)207(339)283-163(213(345)346)89-169(223)295)266-195(327)149(77-119-43-53-131(292)54-44-119)271-205(337)159(88-168(222)294)279-208(340)164(102-287)255-172(298)101-244-181(313)146(75-117-39-49-129(290)50-40-117)268-206(338)160(90-177(307)308)254-171(297)100-243-180(312)145(74-116-37-47-128(289)48-38-116)267-198(330)151(73-114-25-8-4-9-26-114)281-211(343)167-36-22-70-286(167)212(344)162(79-115-27-10-5-11-28-115)282-192(324)143(59-62-175(303)304)263-186(318)139(34-20-68-241-216(228)229)262-199(331)154(82-123-94-234-107-248-123)277-209(341)165(103-288)284-204(336)158(86-127-98-238-111-252-127)276-203(335)157(85-126-97-237-110-251-126)273-188(320)136(31-14-17-65-220)258-191(323)142(58-61-174(301)302)264-200(332)153(81-122-93-233-106-247-122)275-196(328)148(72-113-23-6-3-7-24-113)269-187(319)135(30-13-16-64-219)256-184(316)137(32-18-66-239-214(224)225)259-185(317)138(33-19-67-240-215(226)227)261-194(326)147(76-118-41-51-130(291)52-42-118)253-170(296)99-245-182(314)152(80-121-92-232-105-246-121)272-202(334)156(84-125-96-236-109-250-125)274-189(321)140(35-21-69-242-217(230)231)260-183(315)134(29-12-15-63-218)257-190(322)141(57-60-173(299)300)265-201(333)155(83-124-95-235-108-249-124)278-210(342)166(104-350-351(347,348)349)285-179(311)133(221)87-176(305)306/h3-11,23-28,37-56,92-98,105-112,133-167,287-293H,12-22,29-36,57-91,99-104,218-221H2,1-2H3,(H2,222,294)(H2,223,295)(H,232,246)(H,233,247)(H,234,248)(H,235,249)(H,236,250)(H,237,251)(H,238,252)(H,243,312)(H,244,313)(H,245,314)(H,253,296)(H,254,297)(H,255,298)(H,256,316)(H,257,322)(H,258,323)(H,259,317)(H,260,315)(H,261,326)(H,262,331)(H,263,318)(H,264,332)(H,265,333)(H,266,327)(H,267,330)(H,268,338)(H,269,319)(H,270,325)(H,271,337)(H,272,334)(H,273,320)(H,274,321)(H,275,328)(H,276,335)(H,277,341)(H,278,342)(H,279,340)(H,280,329)(H,281,343)(H,282,324)(H,283,339)(H,284,336)(H,285,311)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H,307,308)(H,309,310)(H,345,346)(H4,224,225,239)(H4,226,227,240)(H4,228,229,241)(H4,230,231,242)(H2,347,348,349)/t133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-/m0/s1
• InChIKey: CUOPXNHMMIAXEF-AKRYILKSSA-N