Chem
J-GLOBAL ID:201007029538814112
Nikkaji number:J2.787.064C
Gentiobiosyl-caldarchaeol
ゲンチオビオシルカルダルケオール
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Substance type:
Substance type
Substance type classified into 3 categories. Decided structure: Substances with a clear structure Undicided Structure: Substances with unknown or undetermined structure Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula:
C98 H192 O16
Molecular formula furigana:
C98-H192-O16
Molecular weight:
1626.598
InChI:
InChI=1S/C98H192O16/c1-71-29-17-33-75(5)41-25-49-83(13)57-61-107-67-87(65-99)109-63-59-85(15)51-27-43-77(7)35-19-31-73(3)39-23-47-81(11)55-53-80(10)46-22-38-72(2)30-18-34-76(6)42-26-50-84(14)58-62-108-68-88(69-111-97-96(106)94(104)92(102)90(114-97)70-112-98-95(105)93(103)91(101)89(66-100)113-98)110-64-60-86(16)52-28-44-78(8)36-20-32-74(4)40-24-48-82(12)56-54-79(9)45-21-37-71/h71-106H,17-70H2,1-16H3/t71-,72-,73-,74-,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,87?,88?,89-,90-,91-,92-,93+,94+,95-,96-,97-,98-/m1/s1
InChI key:
CRTNZTPGZOLYIO-UAVYQUDZSA-N
SMILES:
C[C@H]1CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)COCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC(CO)COCC[C@@H](C)CCC1
Systematic name (3):
[(6S,10S,14R,18R,21R,25R,29S,33S,42S,46S,50R,54R,57R,61R,65S,69S)-37-(ヒドロキシメチル)-6,10,14,18,21,25,29,33,42,46,50,54,57,61,65,69-ヘキサデカメチル-3,36,39,72-テトラオキサシクロドヘプタコンタン-1-イル]メチル6-O-β-D-グルコピラノシルβ-D-グルコピラノシド
(2R,3R,4S,5S,6R)-2-{[(7S,11S,15R,19R,22R,26R,30S,34S,43S,47S,51R,55R,58R,62R,66S,70S)-38-(ヒドロキシメチル)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-ヘキサデカメチル-1,4,37,40-テトラオキサシクロドヘプタコンタン-2-イル]メトキシ}-6-({[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}メチル)オキサン-3,4,5-トリオール
(2R,3R,4S,5S,6R)-2-{[(7S,11S,15R,19R,22R,26R,30S,34S,43S,47S,51R,55R,58R,62R,66S,70S)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontan-2-yl]methoxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Other name (4):
[(6S,10S,14R,18R,21R,25R,29S,33S,42S,46S,50R,54R,57R,61R,65S,69S)-37-(Hydroxymethyl)-6,10,14,18,21,25,29,33,42,46,50,54,57,61,65,69-hexadecamethyl-3,36,39,72-tetraoxacyclodoheptacontane-1-yl]methyl 6-O-β-D-glucopyranosyl β-D-glucopyranoside
Gentiobiosyl-caldarchaeol
Glcbeta1-6Glcbeta-caldarchaeol
ゲンチオビオシルカルダルケオール
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