Structure database (LMSD)

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LM IDLMFA07050107
Common Name(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA
Systematic Name2E,6Z,9Z,12Z,15Z,18Z,21Z-tetracosaheptaenoyl-CoA
Synonyms(2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-coenzyme A;1-(2E,6Z,9Z,12Z,15Z,
18Z,21Z-tetracosaheptaenoyl)-CoA;CoA(24:7(2E,6Z,9Z,12Z,15Z,18Z,21Z));THA-
CoA;δ2-THA-CoA;tetracosaheptaenoyl-CoA
Exact Mass
1103.3605 (neutral)    Calculate m/z:
FormulaC45H68N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID70678741
CHEBI ID65139
InChIKeyNVOWZIBKQIWTDG-ADUCOSNASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23
-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(
61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37
)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19
,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,
60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1
SMILESC(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)/C=C/C(=O)SCCNC(=O)CCNC([C@H](O)C(C)(C)
COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=
NC1=2)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms73Rings3Aromatic Rings2Rotatable Bonds35
 van der Waals
Molecular Volume
995.65Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP8.95Molar
Refractivity
277.64