In-Silico Structure database (LMISSD)
| |
LM ID | LMGP09019BYA |
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Common Name | PIP3[3',4',5'](18:2(9E,11E)/12:0) |
Systematic Name | 1-(9E,11E-octadecadienoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate |
Synonyms | PIP3[3',4',5'](30:2); PIP3(12:0_18:2) |
Exact Mass | |
Formula | C39H74O22P4 |
Category | Glycerophospholipids [GP] |
Main Class | Glycerophosphoinositol trisphosphates [GP09] |
Sub Class | Diacylglycerophosphoinositol trisphosphates [GP0901] |
PubChem Compound ID (CID) | - |
InChIKey | MDVQSNQWBFYJEJ-OSTZMEONSA-N |
InChI | InChI=1S/C39H74O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(40)55-29- 31(57-33(41)28-26-24-22-19-12-10-8-6-4-2)30-56-65(53,54)61-36-34(42)37(58-62(44, 45)46)39(60-64(50,51)52)38(35(36)43)59-63(47,48)49/h13-16,31,34-39,42-43H,3-12,1 7-30H2,1-2H3,(H,53,54)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)/b14-13+,16-15+/t31 -,34?,35?,36-,37+,38?,39?/m1/s1 |
SMILES | [C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O )C(OP(=O)(O)O)C1O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O |
MS Spectra | - |
Status | Active (generated by computational methods) |