Structure Database (LMSD)

Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,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-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2057.79664
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BNIBLRSLMVTFOS-RPNQLFKWSA-N
InChi (Click to copy)
InChI=1S/C130H240O16/c1-18-23-28-33-38-43-48-53-57-58-63-67-72-77-80-85-90-105(7)95-109(11)99-113(15)126(136)143-121-116(102-131)140-129(123(120(121)134)145-128(138)115(17)101-111(13)97-107(9)92-87-82-76-71-66-62-56-51-46-41-36-31-26-21-4)146-130-124(142-118(132)93-88-83-78-73-68-59-52-47-42-37-32-27-22-5)122(144-127(137)114(16)100-110(12)96-106(8)91-86-81-75-70-65-61-55-50-45-40-35-30-25-20-3)119(133)117(141-130)103-139-125(135)112(14)98-108(10)94-104(6)89-84-79-74-69-64-60-54-49-44-39-34-29-24-19-2/h98-101,104-111,116-117,119-124,129-131,133-134H,18-97,102-103H2,1-17H3/b112-98+,113-99+,114-100+,115-101+/t104-,105-,106-,107-,108-,109-,110-,111-,116+,117+,119+,120-,121+,122-,123+,124+,129+,130+/m0/s1
SMILES (Click to copy)
O1[C@H](CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=O)[C@@H]([C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@H]1O[C@H]1O[C@H](COC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@@H](O)[C@H](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 146
Rings 2
Aromatic Rings 0
Rotatable Bonds 106
Van der Waals Molecular Volume 2349.72
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 40.97
Molar Refractivity 620.16

Admin

Created at
-
Updated at
18th Nov 2021