Structure Database (LMSD)

Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[S],3OH[S],4Me[S],6Me[S])/24:0(2Me[S],3OH[S],4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2S,4S,6S-trimethyl-3S-hydroxy-tetracosanoyl)-4'-O-(2S,4S,6S-trimethyl-3S-hydroxy-tetracosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000046
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2121.84907
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
YHGYLLYFELIBBI-GRIGHBBUSA-N
InChi (Click to copy)
InChI=1S/C132H248O18/c1-18-23-28-33-38-43-48-53-57-59-64-68-73-78-83-88-93-106(8)98-110(12)119(135)114(16)129(141)147-123-116(102-133)144-131(125(122(123)138)149-130(142)115(17)120(136)111(13)99-107(9)94-89-84-79-74-69-65-60-58-54-49-44-39-34-29-24-19-2)150-132-126(146-118(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)124(148-128(140)113(15)101-109(11)97-105(7)92-87-82-77-72-67-63-56-51-46-41-36-31-26-21-4)121(137)117(145-132)103-143-127(139)112(14)100-108(10)96-104(6)91-86-81-76-71-66-62-55-50-45-40-35-30-25-20-3/h100-101,104-111,114-117,119-126,131-133,135-138H,18-99,102-103H2,1-17H3/b112-100+,113-101+/t104-,105-,106-,107-,108-,109-,110-,111-,114-,115-,116?,117?,119-,120-,121+,122?,123+,124?,125-,126+,131+,132+/m0/s1
SMILES (Click to copy)
O1C(CO)[C@@H](OC([C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=O)C([C@H](OC([C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=O)[C@H]1O[C@H]1OC(COC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@@H](O)C(OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@H]1OC(CCCCCCCCCCCCCCC)=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium (#1763)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 150
Rings 2
Aromatic Rings 0
Rotatable Bonds 110
Van der Waals Molecular Volume 2407.18
Topological Polar Surface Area 264.48
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 18
logP 40.43
Molar Refractivity 633.24

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Updated at
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