Nerolidol glycoside
PubChem CID: 71306330
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| Compound Synonyms | nerolidol glycoside, (6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->6)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)]-beta-D-glucopyranoside, Nerolidol 3-O-{alpha-L-rhamnopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->6)]-beta-D-glucopyranoside}, CHEBI:66619, Q27135238 |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | RTDSIIMUYUALQO-ZEKYDTLHSA-N |
| Rotatable Bond Count | 16.0 |
| Heavy Atom Count | 57.0 |
| Compound Name | Nerolidol glycoside |
| Exact Mass | 822.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.425 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 822.9 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-34(28(45)25(42)22(54-38)16-50-35-30(47)26(43)23(40)19(5)51-35)56-37-32(49)29(46)33(21(7)53-37)55-36-31(48)27(44)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14-/t19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,39?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CC/C=C(/C)\CCC=C(C)C)C=C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)O)O)O)O)O |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C39H66O18 |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all