Structure Database (LMSD)
Common Name
Lycopanerols H
Systematic Name
Complex derivative of psi,psi-caroten
Synonyms
3D model of Lycopanerols H
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
String Representations
InChiKey (Click to copy)
DRUQGGFPYDQAQY-QGYVKODZSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1C(CCCCCCCCCCCCCCCCCCCCCC(OC2C(C)=C(C)C3O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC=3C=2C)C(OC(=O)C)CCCCCCCC)=CC(OC)=C(OC(=O)C)C=1O[C@H]1[C@@](C)(O[C@H](C(C)(OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2O[C@@H](CC2)C(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
163
Rings
5
Aromatic Rings
2
Rotatable Bonds
104
Van der Waals Molecular Volume
2621.62
Topological Polar Surface Area
143.65
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
12
logP
49.97
Molar Refractivity
708.89
Admin
Created at
17th Nov 2021
Updated at
25th Nov 2021