Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(26:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000465
Formula
C143H266O16
Exact Mass
Calculate m/z
2240.00009
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)
BAAIMDXFFIDVKY-LAXUVVMPSA-N
InChi (Click to copy)
InChI=1S/C143H266O16/c1-18-23-28-33-38-43-48-53-57-61-65-69-74-78-83-88-93-98-103-118(7)108-122(11)112-126(15)139(149)156-134-129(115-144)153-142(136(133(134)147)158-141(151)128(17)114-124(13)110-120(9)105-100-95-90-85-80-76-71-67-63-59-55-50-45-40-35-30-25-20-3)159-143-137(155-131(145)106-101-96-91-86-81-72-52-47-42-37-32-27-22-5)135(157-140(150)127(16)113-123(12)109-119(8)104-99-94-89-84-79-75-70-66-62-58-54-49-44-39-34-29-24-19-2)132(146)130(154-143)116-152-138(148)125(14)111-121(10)107-117(6)102-97-92-87-82-77-73-68-64-60-56-51-46-41-36-31-26-21-4/h111-114,117-124,129-130,132-137,142-144,146-147H,18-110,115-116H2,1-17H3/b125-111+,126-112+,127-113+,128-114+/t117-,118-,119-,120-,121-,122-,123-,124-,129+,130+,132+,133-,134+,135-,136+,137+,142+,143+/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]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)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
52930302

Calculated Physicochemical Properties

Heavy Atoms 159
Rings 2
Aromatic Rings 0
Rotatable Bonds 119
Van der Waals Molecular Volume 2574.62
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 46.04
Molar Refractivity 680.18

Admin

Created at
-
Updated at
18th Nov 2021