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Entry
CA00116                                                            

Classification
Carotenoid Name
Lycopanerols H C153
IUPAC name Complex derivative of psi,psi-caroten
Formula
C153H282O12
Molecular Weight 
2313.786 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3
Number of
conjugated multiple bonds 
3
Isomers 
InChI
InChI=1S/C153H282O12/c1-33-34-35-36-55-58-101-138(158-134(25)154)139(161-146-131(22)132(23)147-137(133(146)24)107-113-149(27,164-147)108-70-95-126(17)90-65-85-121(12)80-60-75-116(2)3)102-59-56-53-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-52-54-57-100-136-114-140(157-32)148(159-135(26)155)141(115-136)160-143-105-106-145(163-151(143,29)110-72-97-128(19)92-67-87-123(14)82-62-77-118(6)7)153(31,112-74-99-130(21)94-69-89-125(16)84-64-79-120(10)11)165-152(30,111-73-98-129(20)93-68-88-124(15)83-63-78-119(8)9)144-104-103-142(162-144)150(28,156)109-71-96-127(18)91-66-86-122(13)81-61-76-117(4)5/h114-130,138-139,142-145,156H,33-113H2,1-32H3/t121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,138?,139?,142+,143-,144+,145+,149-,150?,151+,152?,153?/m1/s1
InChIKey
XBNCVADGPFQUPY-IQADTHIBSA-N
Canonical SMILES
CCCCCCCCC(C(Oc1c(C)c(C)c2c(c1C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)CCCCCCCCCCCCCCCCCCCCCCCc1cc(OC)c(c(c1)O[C@@H]1CC[C@H](O[C@@]1(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C(OC([C@@H]1CC[C@H](O1)C(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)OC(=O)C)OC(=O)C
XLogP
65.539
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
12
LipinskiFailures
2
Complexity of molecule
0.125
Number of heavy atoms
165
TPSA
(Topological Polar Surface Area) 
137.440 Å2
Source organisms
Botryococcus braunii (Ref.59) - Green alga: Trebouxiophyceae
References
  • Ref.59 : P. Metzger and M. N. Rager, Tetrahydron Letters, Vol. 43, pp.2377-2380, (2002), "Lycopanerols H, two high molecular weight ether lipids from Botryococcus braunii comprising an alpha-tocopherol unit".
  • CAS
    436805-18-4
    Links to other DB

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