Name: SUBSTANCE P
SKU: 71977-09-8

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Basic Information

Molecular Structure:
CAS No.:	71977-09-8
Name:	SUBSTANCE P

Formula:	C₆₃H₉₇N₁₇O₁₄S
Molecular Weight:	1348.63
Synonyms:	11: PN: JP2008156312 SEQID: 3unclaimed protein;104: PN:US20080032930 SEQID: 107 unclaimed sequence;1: PN: WO2009085236 SEQID: 1 claimed protein;25:PN: US20030148449 SEQID: 25 unclaimed sequence;26: PN: WO2008055947 PAGE: 30unclaimed sequence;2: PN: EP1577320 PAGE: 18 unclaimed sequence;2: PN:JP2009263270 SEQID: 2 unclaimed protein;2: PN: WO2009076463 SEQID: 2 claimedprotein;31: PN: WO2008055945 PAGE: 33 unclaimed sequence;34: PN: US7514088SEQID: 33 unclaimed protein;34: PN: WO2005075436 PAGE: 60 unclaimed sequence;39: PN: WO2006017688 SEQID: 39 unclaimed sequence;3: PN: WO0131020 SEQID: 3unclaimed sequence;3: PN: WO0210194 PAGE: 1 unclaimed sequence;3: PN:WO03013426 SEQID: 3 claimed sequence;3: PN: WO2004000208 TABLE: 1 unclaimedsequence;132: PN: US20030119021 SEQID: 130 unclaimed sequence;152:PN: WO2006067198 SEQID: 164 claimed protein;15: PN: US20080260688 SEQID: 15unclaimed protein;15: PN: US20080262063 SEQID: 15 unclaimed protein;15: PN:WO2008128981 SEQID: 15 unclaimed sequence;15: PN: WO2008128982 SEQID: 15unclaimed sequence;15: PN: WO2008128983 SEQID: 15 unclaimed sequence;15: PN:WO2008128985 SEQID: 15 unclaimed sequence;164: PN: US20050175581 SEQID: 164unclaimed sequence;176: PN: WO2008004992 SEQID: 30 unclaimed sequence;17: PN:WO2008110523 SEQID: 15 unclaimed sequence;190: PN: US20090048431 SEQID: 188claimed sequence;19: PN: WO2008058016 SEQID: 19 claimed protein;19: PN:WO2008065141 PAGE: 32 unclaimed sequence;1: PN: FR2847984 SEQID: 1 claimedprotein;1: PN: JP2003289856 SEQID: 1 claimed protein;1: PN: JP2005300480SEQID: 1 claimed sequence;1: PN: US20030165541 SEQID: 1 unclaimed sequence;1:PN: US20040057945 TABLE: 1 unclaimed sequence;1: PN: US20090111712 SEQID: 1unclaimed sequence;1: PN: WO0153336 SEQID: 1 unclaimed sequence;1: PN:WO02059343 SEQID: 4 unclaimed sequence;1: PN: WO2004051233 SEQID: 1 unclaimedsequence;1: PN: WO2007096782 SEQID: 1 unclaimed sequence;1: PN: WO2009017661SEQID: 1 claimed sequence;Methyl ester-SP;Methyl ester-substance P;Substance P, 11-L-methionine-, methyl ester;substance P, methyl ester-;
EINECS:	251-545-8
Density:	1.41 g/cm³
PSA:	536.14000
LogP:	4.09310

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Specification

The Substance P,11-L-methionine-, with the CAS registry number 71977-09-8, is also called Methyl ester-SP. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆₃H₉₇N₁₇O₁₄S. What's more, it should be stored at -20°C.

The characteristics of Substance P,11-L-methionine- are as followings: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -4.41; (4)ACD/LogD (pH 7.4): -3.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 31; (10)#H bond donors: 20; (11)#Freely Rotating Bonds: 44; (12)Polar Surface Area: 320.64 Å²; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 349.14 cm³; (15)Molar Volume: 953.2 cm³; (16)Polarizability: 138.41×10^-24cm³; (17)Surface Tension: 61.4 dyne/cm; (18)Density: 1.41 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)[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]2N(C(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](N)CC/N=C(\N)N)CCC1)CCCCN)CCC2)CCC(=O)N)CCC(=O)N)Cc3ccccc3)Cc4c cccc4)CC(C)C)CCSC
(2)InChI: InChI=1/C63H97N17O14S/c1-37(2)33-45(56(87)76-44(27-32-95-4)62(93)94-3)72-52(83)36-71-53(84)46(34-38-15-7-5-8-16-38)77-57(88)47(35-39-17-9-6-10-18-39)78-55(86)41(22-24-50(66)81)73-54(85)42(23-25-51(67)82)74-58(89)49-21-14-31-80(49)61(92)43(19-11-12-28-64)75-59(90)48-20-13-30-79(48)60(91)40(65)26-29-70-63(68)69/h5-10,15-18,37,40-49H,11-14,19-36,64-65H2,1-4H3,(H2,66,81)(H2,67,82)(H,71,84)(H,72,83)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,77,88)(H,78,86)(H4,68,69,70)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
(3)InChIKey: KMXCVQGKZYQFIV-CUZNLEPHBA