Cellulase

Synopsis, Chemistry

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Also known as: Schembl13040978

Molecular Formula

C₁₂H₂₂O₁₁

Molecular Weight

342.30 g/mol

InChI Key

GUBGYTABKSRVRQ-BDBXCKQOSA-N

1 2D Structure

Cellulase

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6+,7-,8?,9?,10+,11+,12-/m0/s1

2.1.3 InChI Key

GUBGYTABKSRVRQ-BDBXCKQOSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O

2.1.5 Isomeric SMILES

C(C1[C@@H]([C@H](C([C@@H](O1)O[C@H]2[C@H](C([C@@H](OC2CO)O)O)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl13040978

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₁₁
Molecular Weight	342.30 g/mol
XLogP3	-4.7
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	342.11621151 g/mol
Monoisotopic Mass	342.11621151 g/mol
Topological Polar Surface Area	190 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	382
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1