Stenothricin E
PubChem CID
145740364
Structure
Molecular Formula
Synonyms
Stenothricin E
Molecular Weight
1146.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2020-01-24
- Modify:2024-12-14
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
3-[[(15Z)-6-(4-aminobutyl)-18-(2-aminoethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-2-[(12-methyl-3-oxotetradecanoyl)amino]-3-oxopropane-1-sulfonic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C50H87N11O17S/c1-8-30(5)18-14-12-10-11-13-15-19-32(64)24-39(65)53-38(28-79(75,76)77)47(71)60-42-31(6)78-40(66)25-61(7)50(74)35(20-16-17-22-51)56-46(70)37(27-63)57-48(72)41(29(3)4)59-43(67)33(9-2)54-44(68)34(21-23-52)55-45(69)36(26-62)58-49(42)73/h9,29-31,34-38,41-42,62-63H,8,10-28,51-52H2,1-7H3,(H,53,65)(H,54,68)(H,55,69)(H,56,70)(H,57,72)(H,58,73)(H,59,67)(H,60,71)(H,75,76,77)/b33-9-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CFVMHFBQVNKLLW-UHQQYSDHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCC(C)CCCCCCCCC(=O)CC(=O)NC(CS(=O)(=O)O)C(=O)NC1C(OC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC1=O)CO)CCN)C(C)C)CO)CCCCN)C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C50H87N11O17S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1146.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
19
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
26
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1145.60021152 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1145.60021152 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
452Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
79
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2210
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
9
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
1146.61
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks
894.289917 100
1128.478516 27.81
1110.445435 18.54
858.297241 18.35
876.313477 17.24
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
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