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Gla17,21,24-Osteocalcin (Human)

CAT: 0926-POS-4262-SSize: 0.1 mgDry Ice: NoHazardous: No
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CAT#:0926-POS-4262-SSize:0.1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
136461-80-8
Synonyms
Tyr-Leu-Tyr-Gln-Trp-Leu-Gly-Ala-Pro-Val-Pro-Tyr-Pro-Asp-Pro-Leu-Gla-Pro-Arg-Arg-Gla-Val-Cys-Gla-Leu-Asn-Pro-Asp-Cys-Asp-Glu-Leu-Ala- Asp-His-Ile-Gly-Phe-Gln-Glu-Ala-Tyr-Arg-Arg-Phe-Tyr-Gly-Pro-Val (Gla: L-?-Carboxyglutamic acid)
Smiles
OC (C (C (O) =O) C[C@@H] (C (N1CCC[C@H]1C (N[C@@H] (CCCNC (N) =N) C (N[C@@H] (CCCNC (N) =N) C (N[C@@H] (CC (C (O) =O) C (O) =O) C (N[C@@H] (C (C) C) C (N[C@H] (C (N[C@@H] (CC (C (O) =O) C (O) =O) C (N[C@@H] (CC (C) C) C (N[C@@H] (CC (N) =O) C (N2CCC[C@H]2C (N[C@H] (C3=O) CC (O) =O) =O) =O) =O) =O) =O) CSSC[C@H] (N3) C (N[C@H] (C (N[C@@H] (CCC (O) =O) C (N[C@@H] (CC (C) C) C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@] ([C@H] (CC) C) ([H]) C (NCC (N[C@H] (C (N[C@@H] (CCC (N) =O) C (N[C@@H] (CCC (O) =O) C (N[C@H] (C (N[C@H] (C (N[C@@H] (CCCNC (N) =N) C (N[C@@H] (CCCNC (N) =N) C (N[C@H] (C (N[C@H] (C (NCC (N4CCC[C@H]4C (N[C@@H] (C (C) C) C (O) =O) =O) =O) =O) CC5=CC=C (O) C=C5) =O) CC6=CC=CC=C6) =O) =O) =O) CC7=CC=C (O) C=C7) =O) C) =O) =O) =O) CC8=CC=CC=C8) =O) =O) =O) CC9=CN=CN9) =O) CC (O) =O) =O) C) =O) =O) =O) CC (O) =O) =O) =O) =O) =O) =O) =O) =O) NC ([C@H] (CC (C) C) NC ([C@@H]%10CCCN%10C ([C@@H] (NC ([C@@H]%11CCCN%11C ([C@@H] (NC ([C@@H]%12CCCN%12C ([C@H] (C (C) C) NC ([C@@H]%13CCCN%13C ([C@@H] (NC (CNC ([C@H] (CC (C) C) NC ([C@@H] (NC ([C@H] (CCC (N) =O) NC ([C@@H] (NC ([C@H] (CC (C) C) NC ([C@@H] (N[H]) CC%14=CC=C (O) C=C%14) =O) =O) CC%15=CC=C (O) C=C%15) =O) =O) CC%16=CNC%17=C%16C=CC=C%17) =O) =O) =O) C) =O) =O) =O) =O) CC%18=CC=C (O) C=C%18) =O) =O) CC (O) =O) =O) =O) =O) =O.FC (F) (C (O) =O) F
Molecular Formula
C269H381N67O82S2
Molecular Weight
5,929.4 g/mol
Controlled
No

Chemical Information

Gla17,21,24-Osteocalcin (Human)
CAS Number136461-80-8
PubChem CID168314412
IUPAC Name2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4,4-dicarboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2S)-1-[[(3S,6S,9S,12R,17R,20S,23S)-17-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-3-(2-amino-2-oxoethyl)-20-(carboxymethyl)-9-(2,2-dicarboxyethyl)-6-(2-methylpropyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]propanedioic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC271H382F3N67O84S2
Molecular Weight6043
Topological Polar Surface Area2460
Hydrogen Bond Donor Count78
Hydrogen Bond Acceptor Count95
Rotatable Bond Count166
Heavy Atom Count427
Formal Charge0
Complexity15800
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]7CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N7)CC(=O)O)CC(=O)N)CC(C)C)CC(C(=O)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C269H381N67O82S2.C2HF3O2/c1-22-136(18)213(251(397)289-123-202(346)295-174(104-140-42-25-23-26-43-140)231(377)300-164(79-83-198(271)342)224(370)299-166(81-85-204(348)349)219(365)293-137(19)214(360)304-175(107-144-63-73-151(339)74-64-144)232(378)298-160(48-31-87-283-266(274)275)220(366)296-161(49-32-88-284-267(276)277)222(368)311-176(105-141-44-27-24-28-45-141)234(380)310-173(106-143-61-71-150(338)72-62-143)218(364)290-124-203(347)330-91-35-52-191(330)249(395)328-212(135(16)17)265(417)418)329-240(386)179(111-148-121-282-127-291-148)314-238(384)182(116-206(352)353)305-215(361)138(20)294-227(373)169(99-129(4)5)308-226(372)167(82-86-205(350)351)302-237(383)183(117-207(354)355)317-242(388)189-125-419-420-126-190(243(389)316-180(112-155(259(405)406)260(407)408)236(382)309-171(101-131(8)9)229(375)321-187(115-200(273)344)256(402)334-95-38-55-194(334)246(392)319-184(118-208(356)357)239(385)324-189)325-252(398)210(133(12)13)326-241(387)181(113-156(261(409)410)262(411)412)315-223(369)162(50-33-89-285-268(278)279)297-221(367)163(51-34-90-286-269(280)281)303-244(390)192-53-37-94-333(192)255(401)186(114-157(263(413)414)264(415)416)320-230(376)172(102-132(10)11)318-245(391)193-54-39-96-335(193)257(403)188(119-209(358)359)323-247(393)195-56-40-93-332(195)254(400)185(109-146-67-77-153(341)78-68-146)322-248(394)196-57-41-97-336(196)258(404)211(134(14)15)327-250(396)197-58-36-92-331(197)253(399)139(21)292-201(345)122-288-217(363)168(98-128(2)3)307-235(381)178(110-147-120-287-159-47-30-29-46-154(147)159)313-225(371)165(80-84-199(272)343)301-233(379)177(108-145-65-75-152(340)76-66-145)312-228(374)170(100-130(6)7)306-216(362)158(270)103-142-59-69-149(337)70-60-142;3-2(4,5)1(6)7/h23-30,42-47,59-78,120-121,127-139,155-158,160-197,210-213,287,337-341H,22,31-41,48-58,79-119,122-126,270H2,1-21H3,(H2,271,342)(H2,272,343)(H2,273,344)(H,282,291)(H,288,363)(H,289,397)(H,290,364)(H,292,345)(H,293,365)(H,294,373)(H,295,346)(H,296,366)(H,297,367)(H,298,378)(H,299,370)(H,300,377)(H,301,379)(H,302,383)(H,303,390)(H,304,360)(H,305,361)(H,306,362)(H,307,381)(H,308,372)(H,309,382)(H,310,380)(H,311,368)(H,312,374)(H,313,371)(H,314,384)(H,315,369)(H,316,389)(H,317,388)(H,318,391)(H,319,392)(H,320,376)(H,321,375)(H,322,394)(H,323,393)(H,324,385)(H,325,398)(H,326,387)(H,327,396)(H,328,395)(H,329,386)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H4,274,275,283)(H4,276,277,284)(H4,278,279,285)(H4,280,281,286);(H,6,7)/t136-,137-,138-,139-,158-,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-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,210-,211-,212-,213-;/m0./s1
InChIKey
PCVRZKPLCGSOAT-AJASTJSBSA-N
Chemical Structure
2D Structure
2D structure of Gla17,21,24-Osteocalcin (Human)
CAS: 136461-80-8
CID: 168314412
Formula: C271H382F3N67O84S2
MW: 6043
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight6043
Hydrogen Bond Donor Count78
Hydrogen Bond Acceptor Count95
Rotatable Bond Count166
Exact Mass6041.7140100
Monoisotopic Mass6039.7073003
Topological Polar Surface Area2460 Ų
Heavy Atom Count427
Formal Charge0
Complexity15800
Isotope Atom Count0
Defined Atom Stereocenter Count47
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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