Structure Database (LMSD)

Common Name
PAT18(24:1(2E)(2Me,4Me[S],6Me[S])/25:1(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-tetracosenoyl)-6-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000829
Formula
Exact Mass
Calculate m/z
2197.95314
Status
Active (generated by computational methods)

Classification

References

Taxonomy Information

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

String Representations

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

Other Databases

PubChem CID

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