C133H263NO55P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)EC4T
FormulaC133H263NO55P
IUPAC InChI Key
ZTKRPKUFADROTE-PQXSQUMWSA-N
IUPAC InChI
InChI=1S/C133H264NO55P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-131(135)186-128-130(189-132(136)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)129-188-190(138,139)187-37-36-134-133(137)185-127-126-184-125-124-183-123-122-182-121-120-181-119-118-180-117-116-179-115-114-178-113-112-177-111-110-176-109-108-175-107-106-174-105-104-173-103-102-172-101-100-171-99-98-170-97-96-169-95-94-168-93-92-167-91-90-166-89-88-165-87-86-164-85-84-163-83-82-162-81-80-161-79-78-160-77-76-159-75-74-158-73-72-157-71-70-156-69-68-155-67-66-154-65-64-153-63-62-152-61-60-151-59-58-150-57-56-149-55-54-148-53-52-147-51-50-146-49-48-145-47-46-144-45-44-143-43-42-142-41-40-141-39-38-140-3/h130H,4-129H2,1-3H3,(H,134,137)(H,138,139)/t130-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)O)COC(=O)CCCCCCCCCCCCCCCCC
Number of atoms453
Net Charge-1
Forcefieldmultiple
Molecule ID355910
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6:56:53 (hh:mm:ss)

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