Standard Compound Records

Database Entry: cq_01107

2D-Structure

3D-Structure

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Basic Information

Name:Lanosterol;4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol
Synonyms:Lanosterol;4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol;(3-beta)-Lanosta-8,24-dien-3-ol;4-06-00-04188 (Beilstein Handbook Reference);79-63-0;AI3-23643;BRN 2226449;Botalan base;Botalan base 138;Cholesta-8,24-dien-3-ol, 4,4,14-trimethyl-, (3beta,5alpha)-;EINECS 201-214-9;LANOSTEROL;Lanosta-8,24-dien-3-beta-ol;Lanosta-8,24-dien-3-ol, (3-beta)-;Lanosta-8,24-dien-3-ol, (3beta)-;Lanosta-8,24-dien-3beta-ol (8CI);Lanosta-8,24-dienol;Lanostadien-3-beta-ol;Lanosterin;Lanster;NSC 60677;(3R,5S,10S,13S,14S,17S)-17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;HMDB01251;HMDB01323;HMDB01462;
Molecular Weight:426.7174
Formula:C30H50O
CAS:79-63-0
Isomeric SMILES:CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Canonical SMILES:CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
InChI:InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:9.65e-10 mg/mL [MEYLAN,WM et al. (1996)]; 0.000384 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.72 [Predicted by ALOGPS]; 7.7 [Predicted by PubChem via XLOGP]; 10.79 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01724
PubChem SID:149580
PubChem CID:6606
ChemIDplus:000079630
CHEBI:16521
HMDB:|HMDB01251||HMDB01323||HMDB01462|
PDB Component ID:|LAN|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|lanosterol|

NMR related

MMCD Experimental_NMR: expnmr_00504 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4552779,54,652424135.0N_AN_AN_A
2C4794955,81,73,60303049.9N_AN_AN_A
3C4542655,78,662323135.0N_AN_AN_A
4C2653555,68,29,30121225.0N_AN_AN_A
5C4815179,76,70,63292944.6N_AN_AN_A
6C2734379,71,45,46181834.4N_AN_AN_A
7C1603179,15,16,178820.7N_AN_AN_A
8C4784854,77,72,59282837.3N_AN_AN_A
9C2663654,70,31,32151521.9N_AN_AN_A
10C2683865,77,35,36131319.6N_AN_AN_A
11C3764681,71,75,49222256.0N_AN_AN_A
12C2704081,66,39,40191929.7N_AN_AN_A
13C1633381,24,25,267718.3N_AN_AN_A
14C2714173,76,41,42141424.9N_AN_AN_A
15C3774778,68,80,50252552.8N_AN_AN_A
16C2724278,69,43,44171734.2N_AN_AN_A
17C1593078,12,13,146623.8N_AN_AN_A
18C3754576,67,58,48212136.3N_AN_AN_A
19C4805077,74,61,62272741.1N_AN_AN_A
20C2693972,74,37,38161627.5N_AN_AN_A
21C2673775,64,33,34111136.4N_AN_AN_A
22C1582975,9,10,113319.5N_AN_AN_A
23C3744480,69,51,47262680.7N_AN_AN_A
24C1613280,18,19,204419.6N_AN_AN_A
25C2643467,52,27,289924.7N_AN_AN_A
26O512374,13131N_AN_AN_AN_A
27C3522464,53,21010127.0N_AN_AN_A
28C4532552,56,572020131.5N_AN_AN_A
29C1562853,3,4,51125.6N_AN_AN_A
30C1572853,6,7,82119.6N_AN_AN_A
31H502277N_AN_A1.43N_AN_AN_A
32C1623280,21,22,235419.6N_AN_AN_A
33H291065N_AN_A1.91N_AN_AN_A
34H301065N_AN_A2.01N_AN_AN_A
35H451873N_AN_A1.345N_AN_AN_A
36H461873N_AN_A1.595N_AN_AN_A
37H15660N_AN_A1.26N_AN_AN_A
38H16660N_AN_A1.26N_AN_AN_A
39H17660N_AN_A1.26N_AN_AN_A
40H311166N_AN_A1.91N_AN_AN_A
41H321166N_AN_A2.01N_AN_AN_A
42H351368N_AN_A1.485N_AN_AN_A
43H361368N_AN_A1.735N_AN_AN_A
44H492176N_AN_A1.47N_AN_AN_A
45H391570N_AN_A1.445N_AN_AN_A
46H401570N_AN_A1.695N_AN_AN_A
47H24863N_AN_A1.16N_AN_AN_A
48H25863N_AN_A1.16N_AN_AN_A
49H26863N_AN_A1.16N_AN_AN_A
50H411671N_AN_A1.345N_AN_AN_A
51H421671N_AN_A1.595N_AN_AN_A
52H431772N_AN_A1.275N_AN_AN_A
53H441772N_AN_A1.525N_AN_AN_A
54H12559N_AN_A1.26N_AN_AN_A
55H13559N_AN_A1.26N_AN_AN_A
56H14559N_AN_A1.26N_AN_AN_A
57H482075N_AN_A1.64N_AN_AN_A
58H371469N_AN_A1.465N_AN_AN_A
59H381469N_AN_A1.715N_AN_AN_A
60H331267N_AN_A1.29N_AN_AN_A
61H341267N_AN_A1.29N_AN_AN_A
62H9458N_AN_A1.06N_AN_AN_A
63H10458N_AN_A1.06N_AN_AN_A
64H11458N_AN_A1.06N_AN_AN_A
65H471974N_AN_A3.15N_AN_AN_A
66H18761N_AN_A1.11N_AN_AN_A
67H19761N_AN_A1.11N_AN_AN_A
68H20761N_AN_A1.11N_AN_AN_A
69H27964N_AN_A1.96N_AN_AN_A
70H28964N_AN_A1.96N_AN_AN_A
71H3356N_AN_A1.71N_AN_AN_A
72H4356N_AN_A1.71N_AN_AN_A
73H5356N_AN_A1.71N_AN_AN_A
74H6357N_AN_A1.71N_AN_AN_A
75H7357N_AN_A1.71N_AN_AN_A
76H8357N_AN_A1.71N_AN_AN_A
77H21762N_AN_A1.11N_AN_AN_A
78H22762N_AN_A1.11N_AN_AN_A
79H23762N_AN_A1.11N_AN_AN_A
80H1151N_AN_A4.81N_AN_AN_A
81H2252N_AN_A5.2N_AN_AN_A

Mass Spectra related

C12N14 Mass data:426.386166227
C13N14 Mass data:456.486811361
C12N15 Mass data:426.386166227
C13N15 Mass data:456.486811361

Miscellanea

Order_Status:DONE
Organism:ago; ath; bba; cal; cme; cne; dcgr; dcnb; ddha; ddi; dfru; dkla; dkwa; dncr; dsba; dsmi; dspd; dtni; dyli; eath; ecsi; egma; ehvu; elco; eles; elsa; emtr; eosa; epba; esbi; esof; estu; etae; evvi; ezma; hsa; map; mmu; rno; rpa; sce; spo; ko; ptr; afm; ani; aor; bta; cfa; daga; dame; dre; espu; gga; lma; mav; mbb; mbo; mca; mmc; mpa; msm; mtc; mtu; mul; mva; nfa; osa; pic; rha; rpd; sen; spu; ssc; tbr; tcr; tet; xla; xtr
Location:Fridge C UW Box 2 F3
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:|cq_05310|
Comments: