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Year of first isolation: |
1997 |
| Formula: | C27H43O6S |
| Molecular weight: | 495 |
| Occurence in plants: |
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| Occurence in animals: |
antarctic starfish [Asteroidea] »  ![Wikipedia: antarctic starfish [Asteroidea]](/images/wikipedia.png)
Asteridae [Asteroidea] »
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| Canonical SMILES | CC(CCCC(C)C1CCC2C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)COS(=O)(=O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H](C[C@@H](C1)O)C(=O)C=C1[C@@H]2CC[C@]2(C1CC[C@@H]2C(C)CCCC(COS(=O)(=O)[O-])C)C)C » 
C1[C@]2([C@H](C[C@@H](C1)O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(COS(O)(O)O)C)C)C »
C1[C@]2([C@H](C[C@@H](C1)O)C(=O)C=C1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@H](C)CCCC(COS(O)(O)O)C)C)C »
| | IUPAC Name | [(6R)-6-[(3R,5S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptyl] hydrogen sulphate | | CAS-RN | | | PubChem CID | 10601337 | InChiKey
[ ChemIDPlus: search ] | RMEOUMVWIZBVED-GACDVITBSA-N | | InChI | InChI=1S/C27H44O6S/c1-17(16-33-34(30,31)32)6-5-7-18(2)21-8-9-22-20-15-25(29)24-14-19(28)10-12-27(24,4)23(20)11-13-26(21,22)3/h15,17-19,21-24,28H,5-14,16H2,1-4H3,(H,30,31,32)/t17?,18-,19-,21-,22+,23+,24-,26-,27-/m1/s1 |
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| EI-MS m/z (relative intensity %) | | | FAB-MS (negative mode) m/z | 495 [MSO3] ? | | HR-MS | |
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| C5D5N ? | | 01 | 32.6 | | 02 | 28.4 | | 03 | 65.9 | | 04 | 28.3 | | 05 | 48.0 | | 06 | 204.1 | | 07 | 123.3 | | 08 | 166.9 | | 09 | 51.2 | | 10 | 39.8 | | 11 | 22.4 | | 12 | 39.6 | | 13 | 45.6 | | 14 | 56.6 | | 15 | 23.4 | | 16 | 28.6 | | 17 | 57.3 | | 18 | 12.5 | | 19 | 12.6 | | 20 | 36.9 | | 21 | 19.1 | | 22 | 37.1 | | 23 | 24.2 | | 24 | 34.5 | | 25 | 34.2 | | 26 | 73.8 | | 27 | 17.0 |
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| C5D5N ? | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-He | | | 03-He | 4.13 (brs, w1/2 = 8) | | 04-Ha | 1.95* | | 04-He | 1.63* | | 05-H | 2.74 (dd, 12.4, 3.9) | | 07-H | 5.69 (s) | | 09-H | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 14-H | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.69 (s) | | 19-Me | 0.89 (s) | | 20-H | | | 21-Me | 1.02 (d, 6.8) | | 22-Ha | | | 22-Hb | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-H | 3.89 (dd, 9.5, 5.6); 3.81 (dd, 9.5, 6.4) | | 27-Me | 0.99 (d, 7.0) |
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| M.P. | | | [α]D20 | 12.5 ? ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: ASTERASTEROL B
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