Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/25:1(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-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000085
Formula
C138H256O16
Exact Mass
Calculate m/z
2169.92184
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)
YVNUKWMSDPEHDE-BCHJEZKLSA-N
InChi (Click to copy)
InChI=1S/C138H256O16/c1-18-23-28-33-38-43-48-53-57-60-63-66-71-75-80-84-88-93-98-113(7)103-117(11)107-121(15)134(144)151-129-124(110-139)148-137(131(128(129)142)153-136(146)123(17)109-119(13)105-115(9)100-95-90-85-79-74-70-65-62-59-55-50-45-40-35-30-25-20-3)154-138-132(150-126(140)101-96-91-86-81-76-67-52-47-42-37-32-27-22-5)130(152-135(145)122(16)108-118(12)104-114(8)99-94-89-83-77-72-68-56-51-46-41-36-31-26-21-4)127(141)125(149-138)111-147-133(143)120(14)106-116(10)102-112(6)97-92-87-82-78-73-69-64-61-58-54-49-44-39-34-29-24-19-2/h106-109,112-119,124-125,127-132,137-139,141-142H,18-105,110-111H2,1-17H3/b120-106+,121-107+,122-108+,123-109+/t112-,113-,114-,115-,116-,117-,118-,119-,124+,125+,127+,128-,129+,130-,131+,132+,137+,138+/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]([C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)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
52929922

Calculated Physicochemical Properties

Heavy Atoms 154
Rings 2
Aromatic Rings 0
Rotatable Bonds 114
Van der Waals Molecular Volume 2488.12
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 44.09
Molar Refractivity 657.09

Admin

Created at
-
Updated at
18th Nov 2021