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Entry
CA00115                                                            

Classification
Carotenoid Name
Lycopanerols H
IUPAC name Complex derivative of psi,psi-caroten
Formula
C151H278O12
Molecular Weight 
2285.734 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3
Number of
conjugated multiple bonds 
3
Isomers 
InChI
InChI=1S/C151H278O12/c1-33-34-35-36-53-56-99-136(156-132(25)152)137(159-144-129(22)130(23)145-135(131(144)24)105-111-147(27,162-145)106-68-93-124(17)88-63-83-119(12)78-58-73-114(2)3)100-57-54-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-52-55-98-134-112-138(155-32)146(157-133(26)153)139(113-134)158-141-103-104-143(161-149(141,29)108-70-95-126(19)90-65-85-121(14)80-60-75-116(6)7)151(31,110-72-97-128(21)92-67-87-123(16)82-62-77-118(10)11)163-150(30,109-71-96-127(20)91-66-86-122(15)81-61-76-117(8)9)142-102-101-140(160-142)148(28,154)107-69-94-125(18)89-64-84-120(13)79-59-74-115(4)5/h112-128,136-137,140-143,154H,33-111H2,1-32H3/t119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,136?,137?,140+,141-,142+,143+,147-,148?,149+,150?,151?/m1/s1
InChIKey
DRUQGGFPYDQAQY-QGYVKODZSA-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)CCCCCCCCCCCCCCCCCCCCCc1cc(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
64.401
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
12
LipinskiFailures
2
Complexity of molecule
0.122
Number of heavy atoms
163
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
    436805-17-3
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