Structure Database (LMSD)

Common Name
3-hydroxyisoheptadecanoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-15-methylhexadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
  • 3-hydroxy-15-methylhexadecanoyl-CoA
  • 3-hydroxy-15-methylhexadecanoyl-coenzyme A
  • 3-hydroxy-15-methylpalmitoyl-CoA
  • 3-hydroxy-15-methylpalmitoyl-coenzyme A
  • 3-hydroxyisoheptadecanoyl-coenzyme A
LM ID
LMFA07050219
Status
Active
Exact Mass
Calculate m/z
1035.355449
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
UXWUSXRGWGOULX-JKWRZQDASA-N
InChi (Click to copy)
InChI=1S/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t26?,27-,31-,32-,33+,37-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCCCCCCCCCC(C)C)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 3
Aromatic Rings 2
Rotatable Bonds 34
Van der Waals Molecular Volume 901.82
Topological Polar Surface Area 385.93
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 22
logP 6.90
Molar Refractivity 247.81

Reactions

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Reactions graph legend

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Created at
-
Updated at
25th Apr 2022