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TCI : Summary
Code
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TCI
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One-letter code
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X
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Molecule name
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(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
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Synonyms
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Tetrahydrocannabinol
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Systematic names
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Formula
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C21 H30 O2
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Formal charge
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0
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Molecular weight
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314.462 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O |
Canonical SMILES
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CACTVS |
3.352 |
CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O |
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IUPAC InChI | InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 |
IUPAC InChI key | CYQFCXCEBYINGO-IAGOWNOFSA-N |
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wwPDB Information |
Atom count
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53 (23 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2010-02-23
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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