Sulfoquinovosyl diglyceride
PubChem CID: 56842030
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| Compound Synonyms | SQDG lipid, Sulfoquinovosyl diglyceride, 6-Sulfoquinovosyl-diacylglycerol, Diacylsulfoquinovosyl glyceride, KM 043, 6-Sulfoquinovosyldiacylglycerol, UNII-CVV2LM2MRQ, 207976-87-2, KM043, DTXSID30174884, CVV2LM2MRQ, DTXCID5097375 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glycosyldiacylglycerols |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OCCO[C@H]O[C@H]CS=O)=O)O)))[C@H][C@@H][C@H]6O))O))O)))))))COC=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Glycerolipids |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Glycosylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3S,4S,5R,6S)-6-[2-hexadecanoyloxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H76O12S |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | IIDPUWZBYVLQEU-GMJMQRIKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 37.0 |
| Synonyms | sulfoquinovosyl diglyceride |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CO, COC(C)=O, CO[C@H](C)OC, CS(=O)(=O)O |
| Compound Name | Sulfoquinovosyl diglyceride |
| Exact Mass | 840.506 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 840.506 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 841.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 5.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H76O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,38-39,42-45,48-50H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-37H2,1-2H3,(H,51,52,53)/b7-5+,13-11+,18-17+,22-20+,27-25+/t38?,39-,42-,43+,44-,45+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 5.0 |
| Egan Rule | False |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Elaeis Guineensis (Plant) Rel Props:Reference:ISBN:9788172362300