Standard Compound Records

Database Entry: cq_00507

2D-Structure

3D-Structure

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Basic Information

Name:Squalene;Spinacene;Supraene
Synonyms:Squalene;Spinacene;Supraene;111-02-4;C00751;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;HMDB00256;
Molecular Weight:410.718
Formula:C30H50
CAS:111-02-4
Isomeric SMILES:CC(=CCCC(=CCC\C(=C\CCC=C(C)CCC=C(C)CCC=C(C)C)\C)C)C
Canonical SMILES:CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
InChI:InChI=1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
Experimental Water Solubility:
Predicted Water Solubility:1.05e-12 mg/mL [MEYLAN,WM et al. (1996)]; 0.000497 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):8.64 [Predicted by ALOGPS]; 8.3 [Predicted by PubChem via XLOGP]; 14.12 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00751
PubChem SID:4013
PubChem CID:5280370
ChemIDplus:
CHEBI:15440
HMDB:|HMDB00256|
PDB Component ID:
MetaCyc ID:|SQUALENE|
UM-BBD ID:
BMRB ID:|squalene|

NMR related

MMCD Experimental_NMR: expnmr_00508 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00256||

HMDB_EXPERIMENTAL_HSQC: HMDB00256||

HMDB_PREDICTED_HNMR: HMDB00256 ||

HMDB_PREDICTED_CNMR: HMDB00256 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4611755,77,692929135.5N_AN_A134.7
2C3551461,75,52323122.5N_AN_A124.4
3C2772461,73,43,44191939.7N_AN_A40.4
4C1692061,25,26,277717.5N_AN_A16.0
5C2752355,79,39,40131326.7N_AN_A27.3
6C2732277,51,35,36111126.4N_AN_A27.4
7C2792575,59,47,48212139.7N_AN_A40.5
8C3511273,57,11515123.5N_AN_A125.0
9C4591679,53,672727135.5N_AN_A134.9
10C4571551,63,642525132.0N_AN_A130.7
11C3531359,71,31717122.5N_AN_A124.9
12C1671959,19,20,215517.5N_AN_A16.1
13C1631857,7,8,91125.6N_AN_A25.7
14C1641857,10,11,122119.6N_AN_A17.6
15C2712153,72,31,329929.5N_AN_A28.8
16C2722171,54,33,3410929.5N_AN_AN_A
17C3541372,60,41817122.5N_AN_AN_A
18C4601654,80,682827135.5N_AN_AN_A
19C2802560,76,49,50222139.7N_AN_AN_A
20C1681960,22,23,246517.5N_AN_AN_A
21C2762380,56,41,42141326.7N_AN_AN_A
22C3561476,62,62423122.5N_AN_AN_A
23C4621756,78,703029135.5N_AN_AN_A
24C2782462,74,45,46201939.7N_AN_AN_A
25C1702062,28,29,308717.5N_AN_AN_A
26C2742278,52,37,38121126.4N_AN_AN_A
27C3521274,58,21615123.5N_AN_AN_A
28C4581552,65,662625132.0N_AN_AN_A
29C1651858,13,14,153125.6N_AN_AN_A
30C1661858,16,17,184119.6N_AN_AN_A
31H431077N_AN_A2.0N_AN_AN_A
32H441077N_AN_A2.0N_AN_AN_A
33H25669N_AN_A1.71N_AN_AN_A
34H26669N_AN_A1.71N_AN_AN_A
35H27669N_AN_A1.71N_AN_AN_A
36H39975N_AN_A2.0N_AN_AN_A
37H40975N_AN_A2.0N_AN_AN_A
38H35873N_AN_A2.0N_AN_AN_A
39H36873N_AN_A2.0N_AN_AN_A
40H471179N_AN_A2.0N_AN_AN_A
41H481179N_AN_A2.0N_AN_AN_A
42H19567N_AN_A1.71N_AN_AN_A
43H20567N_AN_A1.71N_AN_AN_A
44H21567N_AN_A1.71N_AN_AN_A
45H7463N_AN_A1.71N_AN_AN_A
46H8463N_AN_A1.71N_AN_AN_A
47H9463N_AN_A1.71N_AN_AN_A
48H10464N_AN_A1.71N_AN_AN_A
49H11464N_AN_A1.71N_AN_AN_A
50H12464N_AN_A1.71N_AN_AN_A
51H31771N_AN_A2.0N_AN_AN_A
52H32771N_AN_A2.0N_AN_AN_A
53H33772N_AN_A2.0N_AN_AN_A
54H34772N_AN_A2.0N_AN_AN_A
55H491180N_AN_A2.0N_AN_AN_A
56H501180N_AN_A2.0N_AN_AN_A
57H22568N_AN_A1.71N_AN_AN_A
58H23568N_AN_A1.71N_AN_AN_A
59H24568N_AN_A1.71N_AN_AN_A
60H41976N_AN_A2.0N_AN_AN_A
61H42976N_AN_A2.0N_AN_AN_A
62H451078N_AN_A2.0N_AN_AN_A
63H461078N_AN_A2.0N_AN_AN_A
64H28670N_AN_A1.71N_AN_AN_A
65H29670N_AN_A1.71N_AN_AN_A
66H30670N_AN_A1.71N_AN_AN_A
67H37874N_AN_A2.0N_AN_AN_A
68H38874N_AN_A2.0N_AN_AN_A
69H13465N_AN_A1.71N_AN_AN_A
70H14465N_AN_A1.71N_AN_AN_A
71H15465N_AN_A1.71N_AN_AN_A
72H16466N_AN_A1.71N_AN_AN_A
73H17466N_AN_A1.71N_AN_AN_A
74H18466N_AN_A1.71N_AN_AN_A
75H5355N_AN_A5.2N_AN_AN_A
76H1151N_AN_A5.2N_AN_AN_A
77H3253N_AN_A5.2N_AN_AN_A
78H4254N_AN_A5.2N_AN_AN_A
79H6356N_AN_A5.2N_AN_AN_A
80H2152N_AN_A5.2N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00256||

C12N14 Mass data:410.391251605
C13N14 Mass data:440.491896739
C12N15 Mass data:410.391251605
C13N15 Mass data:440.491896739

Miscellanea

Order_Status:DONE
Organism:ago; ath; ava; cal; cme; cne; dcgr; dcnb; ddha; ddi; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; ebna; ecsi; egar; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; hma; hsa; map; mmu; noc; rno; sce; spo; tbr; tcr; ana; bpm; bta; espu; gbe; hwa; ko; lma; osa; ptr; reh; syn; afer243159; anthra; avar240292; bant260779; bant261594; bbac264462; bcer1396; bcer226900; bcer288681; bjap224911; bmal243160; bpse28450; bsub1423; btha57975; cdip1717; cvio243365; goxy290633; gsul35554; gvio251221; hmar272569; hsp64091; human; lpla220668; mace188937; mcap243233; meta; mlot381; noce323261; nsp103690; nwin323098; pcar338963; psp117; rpal258594; rrub269796; saur158878; saur158879; saur196620; saur282458; saur282459; save227882; scoe1902; selo269084; ssp1148; telo197221; zmob264203; afm; aor; cfa; gga; pic; spu; tet
Location:Fridge C UW Box 1 H7
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: