CHEBI ONTOLOGY - ANNOTATIONS
The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/ . The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/ ). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term: 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Accession: CHEBI:181236
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Synonyms: related_synonym: Formula=C54H86O24; InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-39(67)40(75-44-36(64)33(61)30(58)24(19-55)71-44)41(42(77-47)43(68)69)76-45-37(65)34(62)31(59)25(20-56)72-45/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69); InChIKey=PXGJYJGHNZFNDH-UHFFFAOYSA-N; SMILES=O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(OC6OC(C(O)C(O)C6O)CO)=O)=CC3)C)(CC2)C)(CC1)C)(C)C)C7OC(C(OC8OC(C(O)C(O)C8O)CO)C(OC9OC(C(O)C(O)C9O)CO)C7O)C(O)=O
xref: Chemspider:22943550; HMDB:HMDB0034868
Term paths to the root one shortest all shortest one longest all longest one shortest and longest all
Path 1
CHEBI ontology
499
role
499
biological role
499
biochemical role
459
metabolite
450
saponin
14
triterpenoid saponin
0
6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
0
Path 2
CHEBI ontology
499
subatomic particle
499
composite particle
499
hadron
499
baryon
499
nucleon
499
atomic nucleus
499
atom
499
main group element atom
492
p-block element atom
492
carbon group element atom
481
carbon atom
480
organic molecular entity
480
heteroorganic entity
476
organochalcogen compound
430
organooxygen compound
428
carbohydrates and carbohydrate derivatives
48
carbohydrate
48
carbohydrate derivative
43
glycosyl compound
34
glycoside
29
saponin
14
triterpenoid saponin
0
6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
0