Structure Database (LMSD)

Common Name
PAT18(25:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-pentacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000904
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)
DVLZFKBAMCOKMU-BCHJEZKLSA-N
InChi (Click to copy)
InChI=1S/C138H256O16/c1-18-23-28-33-38-43-48-53-58-61-65-69-74-79-83-88-93-98-113(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)100-95-90-85-78-73-68-64-60-55-50-45-40-35-30-25-20-3)154-138-132(150-126(140)101-96-91-86-81-76-71-63-56-51-46-41-36-31-26-21-4)130(152-135(145)122(16)108-118(12)104-114(8)99-94-89-84-80-75-70-66-62-59-54-49-44-39-34-29-24-19-2)127(141)125(149-138)111-147-133(143)120(14)106-116(10)102-112(6)97-92-87-82-77-72-67-57-52-47-42-37-32-27-22-5/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](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC

References

Taxonomy Information

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

Other Databases

PubChem CID
52930741

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

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Created at
-
Updated at
18th Nov 2021