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31362-50-2 molecular structure
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ChemBase ID: 105466
Molecular Formular: C71H110N24O18S
Molecular Mass: 1619.8481
Monoisotopic Mass: 1618.8150638
SMILES and InChIs

SMILES:
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1)C(C)C)C(=O)N
Canonical SMILES:
CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1nc[nH]c1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC(=O)N)CCC(=O)N)C)CC(C)C
InChI:
InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)
InChIKey:
QXZBMSIDSOZZHK-UHFFFAOYSA-N

Cite this record

CBID:105466 http://www.chembase.cn/molecule-105466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
pyroGlu-Gln-Arg-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH2
BOMBESIN
CAS Number
31362-50-2
PubChem SID
162092129
PubChem CID
16133891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02190307 external link Add to cart Please log in.
Data Source Data ID
PubChem 16133891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.993889  H Acceptors 22 
H Donor 23  LogD (pH = 5.5) -12.3157015 
LogD (pH = 7.4) -11.56685  Log P -9.680986 
Molar Refractivity 418.43 cm3 Polarizability 160.03328 Å3
Polar Surface Area 686.13 Å2 Rotatable Bonds 51 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
RTECS
BD3480000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02190307 external link
A tetradecapeptide that has biological activities in the central nervous system and gastrointestinal tract; also has thermoregulatory effects.

REFERENCES

REFERENCES

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  • • Bertaccini, G., et al., Br. J. Pharmac. , 52 : 219, (1974)
  • • Erspamer, V., et al., Br. J. Pharmac. , 52 : 227, (1974)
  • • Rivier, J.E. and Brown, M.R., Biochemistry , 17 : 1776, (1978).
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PATENTS

PATENTS

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INTERNET

INTERNET

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