CID 13051622
PubChem CID: 13051622
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| Compound Synonyms | 18749-71-8, ST 29:1, O, Hex, FA 16:0, [6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate, Esterified Steryl Glucosides, TAA74971, Sitosteryl (6/'-O-palmitoyl)-3-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Description | Constituent of fruits of banana (Musa paradisiaca). Sitoindoside I is found in spearmint and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 15.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C51H90O7 |
| Inchi Key | JCLYMCVRBRHEHI-UHFFFAOYSA-N |
| Rotatable Bond Count | 25.0 |
| State | Solid |
| Synonyms | Sitoindoside I, (6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoic acid |
| Compound Name | CID 13051622 |
| Kingdom | Organic compounds |
| Exact Mass | 814.669 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 814.669 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 815.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all