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CID 22829123

PubChem CID
22829123
Structure
CID 22829123_small.png
CID 22829123_3D_Structure.png
Molecular Formula
Synonyms
  • 14'-Hydroxymytoxin B
  • CHEBI:198180
  • (1E,6R,11R,13R,14S,15S,16R,19Z,23S,27R)-27-Hydroxy-23-(2-hydroxyacetyl)-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19-triene-14,2'-oxirane]-3,18-dione
Molecular Weight
544.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-18
Description

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 22829123.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1Z,6R,11R,13R,14S,15S,16R,19Z,23S,27R)-27-hydroxy-23-(2-hydroxyacetyl)-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19-triene-14,2'-oxirane]-3,18-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C29H36O10/c1-17-6-9-27-15-35-24(33)12-18-7-10-36-28(25(18)34,19(31)14-30)8-4-3-5-23(32)39-20-13-22(38-21(27)11-17)29(16-37-29)26(20,27)2/h3,5,11-12,20-22,25,30,34H,4,6-10,13-16H2,1-2H3/b5-3-,18-12-/t20-,21-,22-,25-,26-,27-,28-,29+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

NXTLPIJHYLFGEX-MBEOYMEXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C\4/CCO[C@]([C@@H]4O)(CC/C=C\C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)C(=O)CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H36O10
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 Nikkaji Number

2.4 Synonyms

2.4.1 MeSH Entry Terms

14'-hydroxymytoxin B

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
544.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
544.23084734 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
544.23084734 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
141 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1170
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
8
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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 2021.10.14)

5 Literature

5.1 Consolidated References

5.2 NLM Curated PubMed Citations

5.3 Chemical Co-Occurrences in Literature

5.4 Chemical-Disease Co-Occurrences in Literature

6 Classification

6.1 MeSH Tree

6.2 ChEBI Ontology

6.3 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS