Chem
J-GLOBAL ID:200907067476934190
Nikkaji number:J40.090D
THCA
THCA
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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:
C27 H46 O5
Molecular formula furigana:
C27-H46-O5
Molecular weight:
450.660
InChI:
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChI key:
CNWPIIOQKZNXBB-VCVMUKOKSA-N
SMILES:
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Systematic name (5):
3α,7α,12α-トリヒドロキシ-5β-コレスタ-26-酸
3α,7α,12α-トリヒドロキシ-5β-コレスタン-27-酸
3α,7α,12α-トリヒドロキシ-5β-コレスタン-26-酸
(6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-トリヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]-2-メチルヘプタン酸
(6R)-6-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid
Other name (10):
3α,7α,12α-トリヒドロキシコプロスタン酸
3α,7α,12α-Trihydroxycoprostanoic acid
3α,7α,12α-Trihydroxy-5β-cholestan-26-oic acid
3α,7α,12α-トリヒドロキシ-5β-コレスタン酸
THCA
3α,7α,12α-Trihydroxy-5β-cholestanoic acid
トリヒドロキシコレスタン酸
Trihydroxycholestanoic acid
3α,7α,12α-Trihydroxy-5β-cholestan-27-oic acid
3α,7α,12α-Trihydroxy-5β-cholest-26-oic acid
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CAS registry number:
547-98-8
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