| Identification |
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| Common Name | Rolitetracycline |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HMDB Contaminants - Urine
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (4S,4AS,6S,12as)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-[(pyrrolidin-1-yl)methyl]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidate | Generator |
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| Chemical Formula | C27H33N3O8 |
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| Average Molecular Mass | 527.574 g/mol |
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| Monoisotopic Mass | 527.227 g/mol |
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| CAS Registry Number | 751-97-3 |
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| IUPAC Name | (4S,4aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-[(pyrrolidin-1-yl)methyl]-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid |
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| Traditional Name | rolitetracycline |
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| SMILES | [H]C12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=NCN4CCCC4)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(C=CC=C1O)[C@@]2(C)O |
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| InChI Identifier | InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14?,15-,20-,26+,27-/m0/s1 |
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| InChI Key | HMEYVGGHISAPJR-VQCPGFMQSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Stigmastanes and derivatives |
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| Direct Parent | Stigmastanes and derivatives |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- Stigmastane-skeleton
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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