2'-Apo-beta-carotenal
PubChem CID: 131751675
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| Compound Synonyms | 2'-Apo-beta-carotenal, b-Apo-2'-carotinal, CHEBI:178123, (2Z,4Z,6Z,8E,10E,12E,14Z,16E,18E,20Z,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohexen-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-Ψ) |
| Deep Smiles | O=C/C=CC=C/C=CC=CC=CC=CC=C/C=C/C=C/C=CC=CC=CC)CCCC6C)C)))))))))/C)))))C))))))C)))))C)))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Description | Trace constituent of Citrus subspecies 2'-Apo-beta-carotenal is found in citrus. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquaterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,4Z,6Z,8E,10E,12E,14Z,16E,18E,20Z,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohexen-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquaterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H48O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | BHSZYKGHISLXHM-GOALLJMFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | b-Apo-2'-carotinal, 2'-Apo-b-carotenal, 2'-Apo-β-carotenal, b-apo-2'-Carotinal, 2'-apo-beta-carotenal |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=CC=CC(C)=CC=C/C=C(C)/C=C/C=C(C)/C=CC=C(C)/C=CC=O |
| Compound Name | 2'-Apo-beta-carotenal |
| Kingdom | Organic compounds |
| Exact Mass | 508.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 508.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 11.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12-,24-15-,27-26+,30-16+,31-17+,32-20+,33-22-,34-23- |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C\C=C(\C)/C=C\C=O)\C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 11.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Sesquaterpenoids |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788185042053