MW9

(21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate

Created: 2021-10-08
Last modified:  2022-10-05

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Chemical Details

Formal Charge0
Atom Count134
Chiral Atom Count2
Bond Count133
Aromatic Bond Count0
2D diagram of MW9
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Chemical Component Summary

Name(21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate
Synonyms1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)
Systematic Name (OpenEye OEToolkits)[(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] octadecanoate
FormulaC42 H81 O10 P
Molecular Weight777.06
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCC/C=C\CCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI1.03 InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/b20-18-/t39-,40+/m0/s1
InChIKeyInChI1.03 ZEFGRNLJASLRBZ-QIJYXWHJSA-N

Related Resource References

Resource NameReference
PubChem 24779551
ChEBI CHEBI:73242