Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT18(26:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03001059
Formula
C142H264O16
Exact Mass
Calculate m/z
2225.98444
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)
UVPJRYNHRYNVBE-RNVMZBBYSA-N
InChi (Click to copy)
InChI=1S/C142H264O16/c1-18-23-28-33-38-43-48-53-58-62-65-70-74-79-84-88-93-98-103-118(8)108-122(12)112-126(16)139(149)156-134-131(145)129(115-151-137(147)124(14)110-120(10)106-116(6)101-96-91-86-81-76-71-67-61-56-51-46-41-36-31-26-21-4)153-142(136(134)154-130(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)158-141-135(157-140(150)127(17)113-123(13)109-119(9)104-99-94-89-83-78-73-69-64-60-55-50-45-40-35-30-25-20-3)132(146)133(128(114-143)152-141)155-138(148)125(15)111-121(11)107-117(7)102-97-92-87-82-77-72-68-63-59-54-49-44-39-34-29-24-19-2/h110-113,116-123,128-129,131-136,141-143,145-146H,18-109,114-115H2,1-17H3/b124-110+,125-111+,126-112+,127-113+/t116-,117-,118-,119-,120-,121-,122-,123-,128+,129+,131+,132-,133+,134-,135+,136+,141+,142+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC

References

Taxonomy Information

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

Other Databases

PubChem CID
52930896

Calculated Physicochemical Properties

Heavy Atoms 158
Rings 2
Aromatic Rings 0
Rotatable Bonds 118
Van der Waals Molecular Volume 2557.32
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 45.65
Molar Refractivity 675.56

Admin

Created at
-
Updated at
18th Nov 2021