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])/22:1(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-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000022
Formula
C128H236O16
Exact Mass
Calculate m/z
2029.76534
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

String Representations

InChiKey (Click to copy)
XSJZEIWTTHIATN-SOZNIAEVSA-N
InChi (Click to copy)
InChI=1S/C128H236O16/c1-18-23-28-33-38-43-48-53-58-62-67-72-77-82-87-102(6)92-106(10)96-110(14)123(133)137-101-115-117(131)120(142-125(135)112(16)98-108(12)94-104(8)89-84-79-74-69-64-60-55-50-45-40-35-30-25-20-3)122(140-116(130)91-86-81-76-71-66-57-52-47-42-37-32-27-22-5)128(139-115)144-127-121(143-126(136)113(17)99-109(13)95-105(9)90-85-80-75-70-65-61-56-51-46-41-36-31-26-21-4)118(132)119(114(100-129)138-127)141-124(134)111(15)97-107(11)93-103(7)88-83-78-73-68-63-59-54-49-44-39-34-29-24-19-2/h96-99,102-109,114-115,117-122,127-129,131-132H,18-95,100-101H2,1-17H3/b110-96+,111-97+,112-98+,113-99+/t102-,103-,104-,105-,106-,107-,108-,109-,114+,115+,117+,118-,119+,120-,121+,122+,127+,128+/m0/s1
SMILES (Click to copy)
O1[C@H](CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=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)
Actinomycetes (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52929859

Calculated Physicochemical Properties

Heavy Atoms 144
Rings 2
Aromatic Rings 0
Rotatable Bonds 104
Van der Waals Molecular Volume 2315.12
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 40.19
Molar Refractivity 610.92

Admin

Created at
-
Updated at
18th Nov 2021