Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(25:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-pentacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000310
Formula
C140H260O16
Exact Mass
Calculate m/z
2197.95314
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)
QLZKHGXGGGLGCB-FDSFTNGDSA-N
InChi (Click to copy)
InChI=1S/C140H260O16/c1-18-23-28-33-38-43-48-53-57-61-64-68-73-77-82-85-90-95-100-115(7)105-119(11)109-123(15)136(146)153-131-126(112-141)150-139(133(130(131)144)155-138(148)125(17)111-121(13)107-117(9)102-97-92-87-81-76-72-67-63-59-55-50-45-40-35-30-25-20-3)156-140-134(152-128(142)103-98-93-88-83-78-69-52-47-42-37-32-27-22-5)132(154-137(147)124(16)110-120(12)106-116(8)101-96-91-86-80-75-71-66-62-58-54-49-44-39-34-29-24-19-2)129(143)127(151-140)113-149-135(145)122(14)108-118(10)104-114(6)99-94-89-84-79-74-70-65-60-56-51-46-41-36-31-26-21-4/h108-111,114-121,126-127,129-134,139-141,143-144H,18-107,112-113H2,1-17H3/b122-108+,123-109+,124-110+,125-111+/t114-,115-,116-,117-,118-,119-,120-,121-,126+,127+,129+,130-,131+,132-,133+,134+,139+,140+/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)CCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/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
52930147

Calculated Physicochemical Properties

Heavy Atoms 156
Rings 2
Aromatic Rings 0
Rotatable Bonds 116
Van der Waals Molecular Volume 2522.72
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 44.87
Molar Refractivity 666.33

Admin

Created at
-
Updated at
18th Nov 2021